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CAS 18800-75-4 Pentanoic acid, 4,5-diaMino-5-oxo-, phenylMethyl ester, Monohydrochloride, (R)- molecular structure lightbox
CAS RN: 18800-75-4

Pentanoic acid, 4,5-diaMino-5-oxo-, phenylMethyl ester, Monohydrochloride, (R)-

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  • Product code: starshine_CAS18800-75-4
  • Purity/Analytical Methods: >99.0%
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18800-75-4 / benzyl (4R)-4,5-diamino-5-oxopentanoate;hydrochloride

Standard CAS: 18800-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18800-75-4
Multi CAS
No
Molecular Formula
C12H17ClN2O3
Molecular Weight
272.730000
Exact Mass
272.092770
SMILES
C1=CC=C(C=C1)COC(=O)CC[C@H](C(=O)N)N.Cl
InChI
InChI=1S/C12H16N2O3.ClH/c13-10(12(14)16)6-7-11(15)17-8-9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,16);1H/t10-;/m1./s1
InChIKey
HSXVFJRDTASLQJ-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.89
TPSA
95.41

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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