Details of the Drug

General Information of Drug (ID: DMA43NY)

Drug Name

(S)-benzyl 4-chloro-3-oxobutan-2-ylcarbamate

Synonyms

Z-L-Ala-chloromethylketone; 41036-43-5; Benzyloxycarbonylalanine chloromethyl ketone; Z-Ala-chloromethyl ketone; AC1NUSRJ; PubChem11548; Benzyloxycarbonyl-ala-chloromethyl ketone; (S)-benzyl 4-chloro-3-oxobutan-2-ylcarbamate; CHEMBL483443; SCHEMBL6437509; DTXSID50194009; ZINC34206665; AKOS027382196; FT-0603930; benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate; [(S)-1-Methyl-2-oxo-3-chloropropyl]carbamic acid benzyl ester; Carbamic acid, (3-chloro-1-methyl-2-oxopropyl)-, phenylmethyl ester, (S)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

255.7

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H14ClNO3
IUPAC Name: benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
Canonical SMILES: C[C@@H](C(=O)CCl)NC(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
InChIKey: ASDQMJAOUJQRCM-VIFPVBQESA-N