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CAS 118553-99-4 H-Orn(2-Cl-Z)-OH molecular structure lightbox
CAS RN: 118553-99-4

H-Orn(2-Cl-Z)-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260209 5g / 10g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118553-99-4
  • Purity/Analytical Methods: >99.0%
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118553-99-4 / (2S)-2-amino-5-[(2-chlorophenyl)methoxycarbonylamino]pentanoic acid

Nd-2-Chloro-Z-L-ornithine | AKOS025243517 | 2-amino-5-[(2-chlorophenyl)methoxycarbonylamino]pentanoic acid

Standard CAS: 118553-99-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118553-99-4
Multi CAS
Yes
Molecular Formula
C13H17ClN2O4
Molecular Weight
300.740000
Exact Mass
300.087685
SMILES
C1=CC=C(C(=C1)COC(=O)NCCC[C@@H](C(=O)O)N)Cl
InChI
InChI=1S/C13H17ClN2O4/c14-10-5-2-1-4-9(10)8-20-13(19)16-7-3-6-11(15)12(17)18/h1-2,4-5,11H,3,6-8,15H2,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
TWPRGWUUQAAZHW-NSHDSACASA-N
Synonyms
Nd-2-Chloro-Z-L-ornithine AKOS025243517 2-amino-5-[(2-chlorophenyl)methoxycarbonylamino]pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
74.48
TPSA
101.65

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
-0.8
Consensus LogP
0.84
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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