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CAS 20762-31-6 H-TRP-GLY-GLY-OH molecular structure lightbox
CAS RN: 20762-31-6

H-TRP-GLY-GLY-OH

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Batchno.20260528 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20762-31-6
  • Purity/Analytical Methods: >99.0%
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20762-31-6 / 2-[[2-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]acetyl]amino]acetic acid

Standard CAS: 20762-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20762-31-6
Multi CAS
No
Molecular Formula
C15H18N4O4
Molecular Weight
318.330000
Exact Mass
318.132805
SMILES
C1=CC=C2C(=C1)C=C(N2)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N
InChI
InChI=1S/C15H18N4O4/c16-11(15(23)18-7-13(20)17-8-14(21)22)6-10-5-9-3-1-2-4-12(9)19-10/h1-5,11,19H,6-8,16H2,(H,17,20)(H,18,23)(H,21,22)/t11-/m0/s1
InChIKey
GDTKLBWSCOKFCA-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
5
Molar refractivity
83.63
TPSA
137.31

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.55
XLogP3
-2.6
Consensus LogP
-1.27
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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