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CAS 119645-65-7 Z-ALA-TRP-OH molecular structure lightbox
CAS RN: 119645-65-7

Z-ALA-TRP-OH

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Batchno.20251106 10g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119645-65-7
  • Purity/Analytical Methods: >99.0%
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119645-65-7 / (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

Z-L-alanyl-L-tryptophan | NSC333447 | SCHEMBL12062839

Standard CAS: 119645-65-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119645-65-7
Multi CAS
Yes
Molecular Formula
C22H23N3O5
Molecular Weight
409.400000
Exact Mass
409.163771
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19-/m0/s1
InChIKey
OEANOUHCLXZBNG-LIRRHRJNSA-N
Synonyms
Z-L-alanyl-L-tryptophan NSC333447 SCHEMBL12062839 (2R)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-(1H-indol-3-yl)propanoic acid HMS3339G18

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
110.79
TPSA
120.52

LogP / Solubility

WLOGP
2.59
MLOGP
2.31
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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