CAS RN: 17355-22-5
VAL-TYR-VAL
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- Product code: starshine_CAS17355-22-5
- Purity/Analytical Methods: >99.0%
17355-22-5 / (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
Basic Information
CAS
17355-22-5
Multi CAS
No
Molecular Formula
C19H29N3O5
Molecular Weight
379.500000
Exact Mass
379.210721
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1
InChIKey
ZNGPROMGGGFOAA-JYJNAYRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
5
Molar refractivity
100.96
TPSA
141.75
LogP / Solubility
WLOGP
0.63
MLOGP
0.57
XLogP3
-2.1
Consensus LogP
-0.3
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-4.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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