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[ CAS No. 19391-35-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 19391-35-6
Chemical Structure| 19391-35-6
Chemical Structure| 19391-35-6
Structure of 19391-35-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 19391-35-6 ]

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Product Details of [ 19391-35-6 ]

CAS No. :19391-35-6 MDL No. :MFCD00190840
Formula : C21H25NO5 Boiling Point : -
Linear Structure Formula :(CH3)3CCOONHCHCH2C6H4OHCOOCH2C6H5 InChI Key :HZDNRJRGRZEVCM-SFHVURJKSA-N
M.W : 371.43 Pubchem ID :7019055
Synonyms :
Chemical Name :(S)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Calculated chemistry of [ 19391-35-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.17
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.0178 mg/ml ; 0.000048 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00128 mg/ml ; 0.00000344 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000612 mg/ml ; 0.00000165 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.43

Safety of [ 19391-35-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19391-35-6 ]

* 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 [ 19391-35-6 ]

[ 19391-35-6 ] Synthesis Path-Downstream   1~96

  • 2
  • [ 134469-06-0 ]
  • [ 19391-35-6 ]
  • [ 120401-61-8 ]
  • 3
  • [ 3958-82-5 ]
  • [ 19391-35-6 ]
  • [ 148117-19-5 ]
  • 4
  • [ 19643-45-9 ]
  • [ 19391-35-6 ]
  • (S)-3-[4-(5-Bromo-3,6-dioxo-cyclohexa-1,4-dienyloxy)-phenyl]-2-tert-butoxycarbonylamino-propionic acid benzyl ester [ No CAS ]
  • 5
  • [ 456-64-4 ]
  • [ 19391-35-6 ]
  • [ 123993-20-4 ]
  • 6
  • [ 19391-35-6 ]
  • phenylbis[(trifluoromethyl)sulfonyl]amine [ No CAS ]
  • [ 123993-20-4 ]
  • 7
  • [ 42406-77-9 ]
  • [ 41840-28-2 ]
  • [ 19391-35-6 ]
  • 8
  • [ 19391-35-6 ]
  • [ 18162-48-6 ]
  • [ 127462-47-9 ]
  • 9
  • [ 19391-35-6 ]
  • [ 1111-92-8 ]
  • [ 108607-61-0 ]
  • 10
  • [ 37595-74-7 ]
  • [ 19391-35-6 ]
  • [ 123993-20-4 ]
  • 11
  • [ 3978-80-1 ]
  • (4-hydroxyphenyl)(methyl)(benzyl)sulfonium chloride [ No CAS ]
  • [ 19391-35-6 ]
  • 12
  • [ 30250-57-8 ]
  • [ 19391-35-6 ]
  • [ 173254-36-9 ]
  • 14
  • [ 358-23-6 ]
  • [ 19391-35-6 ]
  • [ 123993-20-4 ]
  • 17
  • [ 19391-35-6 ]
  • [ 76-05-1 ]
  • L-Tyr-OBzl trifluoroacetic acid salt [ No CAS ]
  • 18
  • [ 19391-35-6 ]
  • [ 824-94-2 ]
  • Boc-Tyr(MPM)-OBn [ No CAS ]
  • 19
  • [ 68838-62-0 ]
  • [ 19391-35-6 ]
  • 2-[4-(2-benzyloxycarbonyl-2-<i>tert</i>-butoxycarbonylamino-ethyl)-phenoxy]-malonamic acid ethyl ester [ No CAS ]
  • 20
  • [ 19391-35-6 ]
  • 2-bromo-<i>N</i>-cyclopropyl-malonamic acid ethyl ester [ No CAS ]
  • 2-[4-(2-benzyloxycarbonyl-2-<i>tert</i>-butoxycarbonylamino-ethyl)-phenoxy]-<i>N</i>-cyclopropyl-malonamic acid ethyl ester [ No CAS ]
  • 21
  • [ 19391-35-6 ]
  • [ 105-36-2 ]
  • 2-<i>tert</i>-butoxycarbonylamino-3-(4-ethoxycarbonylmethoxy-phenyl)-propionic acid benzyl ester [ No CAS ]
  • 22
  • [ 19391-35-6 ]
  • [ 685-87-0 ]
  • 2-[4-(2-benzyloxycarbonyl-2-<i>tert</i>-butoxycarbonylamino-ethyl)-phenoxy]-malonic acid diethyl ester [ No CAS ]
  • 23
  • [ 845786-40-5 ]
  • [ 19391-35-6 ]
  • 24
  • [ 173440-20-5 ]
  • [ 19391-35-6 ]
  • [ 845786-40-5 ]
  • 26
  • [ 19391-35-6 ]
  • 2-{4-[2-<i>tert</i>-butoxycarbonylamino-3-(4-carboxymethoxy-phenyl)-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 27
  • [ 19391-35-6 ]
  • 2-{4-[2-<i>tert</i>-butoxycarbonylamino-3-(4-ethoxycarbonylmethoxy-phenyl)-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 28
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-2-carboxy-ethyl)-phenoxy]-malonamic acid ethyl ester [ No CAS ]
  • 29
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-2-carboxy-ethyl)-phenoxy]-malonic acid diethyl ester [ No CAS ]
  • 30
  • [ 19391-35-6 ]
  • [4-(2-<i>tert</i>-butoxycarbonylamino-3-isobutoxycarbonyloxy-3-oxo-propyl)-phenoxy]-acetic acid ethyl ester [ No CAS ]
  • 31
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-2-carboxy-ethyl)-phenoxy]-<i>N</i>-cyclopropyl-malonamic acid ethyl ester [ No CAS ]
  • 32
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-3-isobutoxycarbonyloxy-3-oxo-propyl)-phenoxy]-malonic acid diethyl ester [ No CAS ]
  • 33
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-3-isobutoxycarbonyloxy-3-oxo-propyl)-phenoxy]-malonamic acid ethyl ester [ No CAS ]
  • 34
  • [ 19391-35-6 ]
  • 2-[4-(2-<i>tert</i>-butoxycarbonylamino-3-isobutoxycarbonyloxy-3-oxo-propyl)-phenoxy]-<i>N</i>-cyclopropyl-malonamic acid ethyl ester [ No CAS ]
  • 35
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-3-[4-(carbamoyl-carboxy-methoxy)-phenyl]-propionylamino}-butoxy)-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 36
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid [ No CAS ]
  • 37
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-3-[4-(carbamoyl-ethoxycarbonyl-methoxy)-phenyl]-propionylamino}-butoxy)-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 38
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid diethyl ester [ No CAS ]
  • 39
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-3-[4-(carboxy-cyclopropylcarbamoyl-methoxy)-phenyl]-propionylamino}-butoxy)-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 40
  • [ 19391-35-6 ]
  • 2-(4-{2-<i>tert</i>-butoxycarbonylamino-3-[4-(cyclopropylcarbamoyl-ethoxycarbonyl-methoxy)-phenyl]-propionylamino}-butoxy)-6-hydroxy-benzoic acid methyl ester [ No CAS ]
  • 41
  • [ 19391-35-6 ]
  • Boc-Tyr(MPM)-OH [ No CAS ]
  • 44
  • [ 19391-35-6 ]
  • [ 150618-07-8 ]
  • 45
  • [ 19391-35-6 ]
  • [ 244757-65-1 ]
  • 46
  • [ 19391-35-6 ]
  • [ 244757-64-0 ]
  • 47
  • [ 19391-35-6 ]
  • [ 188056-01-1 ]
  • 48
  • [ 19391-35-6 ]
  • (S)-2-[(S)-2-[(S)-2-((S)-2,6-Diamino-hexanoylamino)-3-(4-nitro-phenyl)-propionylamino]-3-(4-hydroxy-phenyl)-propionylamino]-propionic acid [ No CAS ]
  • 49
  • [ 19391-35-6 ]
  • (S)-2-{(S)-2-[(S)-2-((S)-2,6-Diamino-hexanoylamino)-3-(4-nitro-phenyl)-propionylamino]-3-[4-(1-isopropyl-2-methyl-propoxycarbonyloxy)-phenyl]-propionylamino}-propionic acid [ No CAS ]
  • 50
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-(4-diphenylphosphanyl-phenyl)-propionic acid benzyl ester [ No CAS ]
  • 51
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-[4-(diphenyl-phosphinothioyl)-phenyl]-propionic acid benzyl ester [ No CAS ]
  • 52
  • [ 19391-35-6 ]
  • (S)-2-Amino-3-[4-(dimethoxy-phosphoryl)-phenyl]-propionic acid [ No CAS ]
  • 53
  • [ 19391-35-6 ]
  • [ 154483-82-6 ]
  • 54
  • [ 19391-35-6 ]
  • [ 154483-80-4 ]
  • 55
  • [ 19391-35-6 ]
  • [ 111525-74-7 ]
  • 56
  • [ 19391-35-6 ]
  • [ 118459-89-5 ]
  • 57
  • [ 19391-35-6 ]
  • [ 148117-20-8 ]
  • 58
  • [ 19391-35-6 ]
  • [ 148117-25-3 ]
  • 59
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-[4-(5-hydroxy-2-methoxy-phenoxy)-phenyl]-propionic acid benzyl ester [ No CAS ]
  • 60
  • [ 19391-35-6 ]
  • [ 148117-22-0 ]
  • 61
  • [ 19391-35-6 ]
  • [ 148117-23-1 ]
  • 62
  • [ 19391-35-6 ]
  • [ 148117-27-5 ]
  • 63
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-[4-(5-hydroxy-2-trifluoromethanesulfonyloxy-phenoxy)-phenyl]-propionic acid benzyl ester [ No CAS ]
  • 64
  • [ 19391-35-6 ]
  • [ 148117-24-2 ]
  • 65
  • [ 19391-35-6 ]
  • [ 148117-28-6 ]
  • 66
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-(4-{5-[(R)-3-(tert-butyl-dimethyl-silanyloxy)-2-methanesulfonyloxy-propyl]-2-methoxy-phenoxy}-phenyl)-propionic acid benzyl ester [ No CAS ]
  • 67
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-{4-[5-((S)-2,3-dihydroxy-propyl)-2-methoxy-phenoxy]-phenyl}-propionic acid benzyl ester [ No CAS ]
  • 68
  • [ 19391-35-6 ]
  • [ 148117-26-4 ]
  • 69
  • [ 19391-35-6 ]
  • [ 60284-47-1 ]
  • 70
  • [ 19391-35-6 ]
  • [ 108607-64-3 ]
  • 71
  • [ 19391-35-6 ]
  • [ 108607-66-5 ]
  • 72
  • [ 19391-35-6 ]
  • Boc-L-Tyr(Dmp)-D-Ala-Gly-OBzl [ No CAS ]
  • 73
  • [ 19391-35-6 ]
  • [ 108607-68-7 ]
  • 74
  • [ 19391-35-6 ]
  • [ 108607-67-6 ]
  • 75
  • [ 19391-35-6 ]
  • [ 108675-64-5 ]
  • 76
  • [ 19391-35-6 ]
  • [ 108675-63-4 ]
  • 77
  • [ 19391-35-6 ]
  • [ 129453-35-6 ]
  • 78
  • [ 19391-35-6 ]
  • [ 129439-64-1 ]
  • 79
  • [ 19391-35-6 ]
  • [ 127462-48-0 ]
  • 80
  • [ 19391-35-6 ]
  • [ 119706-70-6 ]
  • 81
  • [ 19391-35-6 ]
  • [ 127462-52-6 ]
  • 82
  • [ 19391-35-6 ]
  • [ 127462-49-1 ]
  • 83
  • [ 19391-35-6 ]
  • [ 127462-50-4 ]
  • 84
  • [ 19391-35-6 ]
  • [ 119706-74-0 ]
  • 85
  • [ 19391-35-6 ]
  • [ 127462-51-5 ]
  • 86
  • [ 19391-35-6 ]
  • [ 119706-76-2 ]
  • 87
  • [ 19391-35-6 ]
  • [ 127462-54-8 ]
  • 88
  • [ 19391-35-6 ]
  • [ 119724-74-2 ]
  • 89
  • [ 19391-35-6 ]
  • [ 127462-55-9 ]
  • 90
  • [ 19391-35-6 ]
  • [ 127462-53-7 ]
  • 91
  • [ 19391-35-6 ]
  • [ 129439-65-2 ]
  • 92
  • [ 19391-35-6 ]
  • (S)-2-tert-Butoxycarbonylamino-3-[((E)-4-propenyl)-phenyl]-propionic acid benzyl ester [ No CAS ]
  • 93
  • [ 19391-35-6 ]
  • [ 123993-24-8 ]
  • 94
  • [ 19391-35-6 ]
  • [ 123993-25-9 ]
  • 95
  • [ 19391-35-6 ]
  • [ 123993-22-6 ]
  • 96
  • [ 110-52-1 ]
  • [ 19391-35-6 ]
  • [ 188575-90-8 ]
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