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CAS 218938-55-7 (S)-2-(((Benzyloxy)carbonyl)amino)-6-(isopropylamino)hexanoic acid molecular structure lightbox
CAS RN: 218938-55-7

(S)-2-(((Benzyloxy)carbonyl)amino)-6-(isopropylamino)hexanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINS897579
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218938-55-7 / (2S)-2-(phenylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid

Standard CAS: 218938-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218938-55-7
Multi CAS
No
Molecular Formula
C17H26N2O4
Molecular Weight
322.400000
Exact Mass
322.189257
SMILES
CC(C)NCCCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H26N2O4/c1-13(2)18-11-7-6-10-15(16(20)21)19-17(22)23-12-14-8-4-3-5-9-14/h3-5,8-9,13,15,18H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey
LEEYEPQZFFVRRW-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.18
TPSA
87.66

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
0.2
Consensus LogP
1.66
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly 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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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