[email protected]
CAS 181075-66-1 (S)-3-amino-5-methylhexanoicacidmethylester molecular structure lightbox
CAS RN: 181075-66-1

(S)-3-amino-5-methylhexanoicacidmethylester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS181075-66-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

181075-66-1 / methyl (3S)-3-amino-5-methylhexanoate

Standard CAS: 181075-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181075-66-1
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CC(C)C[C@@H](CC(=O)OC)N
InChI
InChI=1S/C8H17NO2/c1-6(2)4-7(9)5-8(10)11-3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1
InChIKey
LLLSCIXQSDYKEB-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.06
TPSA
52.32

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us