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[ CAS No. 130309-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130309-37-4
Chemical Structure| 130309-37-4
Structure of 130309-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130309-37-4 ]

CAS No. :130309-37-4 MDL No. :MFCD09750487
Formula : C24H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 391.46 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 130309-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 113.79
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 4.71
Log Po/w (WLOGP) : 4.27
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 3.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -5.21
Solubility : 0.00241 mg/ml ; 0.00000616 mol/l
Class : Moderately soluble
Log S (Ali) : -5.84
Solubility : 0.000563 mg/ml ; 0.00000144 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00239 mg/ml ; 0.0000061 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.23

Safety of [ 130309-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 130309-37-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 130309-37-4 ]

[ 130309-37-4 ] Synthesis Path-Downstream   1~9

  • 1
  • (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid [ No CAS ]
  • [ 6089-09-4 ]
  • [ 929-10-2 ]
  • [ 71989-35-0 ]
  • [ 125238-99-5 ]
  • 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid [ No CAS ]
  • [ 135112-27-5 ]
  • (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid [ No CAS ]
  • 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid [ No CAS ]
  • C68H101N9O16S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: 4-pentynoic acid; isooctanoic acid; Fmoc-Thr(tBu)-OH; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 2
  • (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid [ No CAS ]
  • [ 6089-09-4 ]
  • [ 929-10-2 ]
  • [ 71989-35-0 ]
  • [ 125238-99-5 ]
  • 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid [ No CAS ]
  • [ 135112-27-5 ]
  • (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid [ No CAS ]
  • 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid [ No CAS ]
  • C68H101N9O16S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; isooctanoic acid; Fmoc-Thr(tBu)-OH; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 3
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 929-10-2 ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 114360-54-2 ]
  • [ 125238-99-5 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; isooctanoic acid; Fmoc-Leu-OH; Fmoc-Thr(tBu)-OH; N-(9-fluorenylmethoxycarbonyl)-D-leucine; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 4
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 929-10-2 ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 114360-54-2 ]
  • [ 125238-99-5 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823428-20-0 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; isooctanoic acid; Fmoc-Leu-OH; Fmoc-Thr(tBu)-OH; N-(9-fluorenylmethoxycarbonyl)-D-leucine; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 5
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 929-10-2 ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 114360-54-2 ]
  • [ 125238-99-5 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823428-24-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; isooctanoic acid; Fmoc-Leu-OH; Fmoc-Thr(tBu)-OH; N-(9-fluorenylmethoxycarbonyl)-D-leucine; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 6
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 71989-35-0 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823428-43-7 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 7
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 71989-35-0 ]
  • [ 125238-99-5 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823428-39-1 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 8
  • [ 235788-61-1 ]
  • [ 6089-09-4 ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 114360-54-2 ]
  • [ 125238-99-5 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823428-16-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: Fmoc-Thr(tBu)-OH With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With piperidine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid; 4-pentynoic acid; Fmoc-Leu-OH; N-(9-fluorenylmethoxycarbonyl)-D-leucine; (S)-4-tert-butoxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butyric acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
  • 9
  • [ 6089-09-4 ]
  • [ 130309-37-4 ]
  • [ 135112-27-5 ]
  • [ 163437-14-7 ]
  • [ 117666-96-3 ]
  • [ 2823427-84-3 ]
YieldReaction ConditionsOperation in experiment
16.7% Stage #1: (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)butanoic acid With O‑(6‑chlorobezotriazol‑1‑yl)‑N,N,N,N‑tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine at 20℃; for 2h; Stage #2: With piperidine In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: 4-pentynoic acid; 1‐fluorenylmethoxycarbonyl-(2S,3aS,7aS)‐octahydroindole‐2‐carboxylic acid; (2S)-2-[9H-fluorene-9-ylmethoxycarbonylamino]-4-methylsulfonylbutanoic acid; 2-([(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-benzoylphenyl)propanoic acid Further stages;
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