3-Amino-5-methyl-2-oxo-hexanoic acid (3-methyl-butyl)-amide

ID: ALA140846

Chembl Id: CHEMBL140846

PubChem CID: 15719282

Max Phase: Preclinical

Molecular Formula: C12H24N2O2

Molecular Weight: 228.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)C(=O)[C@@H](N)CC(C)C

Standard InChI:  InChI=1S/C12H24N2O2/c1-8(2)5-6-14-12(16)11(15)10(13)7-9(3)4/h8-10H,5-7,13H2,1-4H3,(H,14,16)/t10-/m0/s1

Standard InChI Key:  UMFZPDYJEBDCBD-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA140846

   3-Amino-5-methyl-2-oxo-hexanoic acid (3-methyl-butyl)-amide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 228.34

Molecular Weight (Monoisotopic): 228.1838

AlogP: 1.09

#Rotatable Bonds: 7

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 7.00

CX LogP: 1.99

CX LogD: 1.85

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.64

Np Likeness Score: -0.03

References

1. Ocain TD, Rich DH..  (1992)  alpha-Keto amide inhibitors of aminopeptidases.,  35  (3): [PMID:1738140] [10.1021/jm00081a005]

Source

Source(1):

• Scientific Literature