Details of the Drug

General Information of Drug (ID: DMR1HQ3)

Drug Name

(S)-tert-butyl 4-methyl-1-oxopentan-2-ylcarbamate

Synonyms

58521-45-2; TERT-BUTYL (S)1-FORMYL-3-METHYLBUTYLCARBAMATE; Boc-Leucinal; N-t-butoxycarbonyl-L-leucinal; CHEMBL96823; N-Boc-2(S)-2-amino-4-methyl-pentanal; tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate; Boc-Leu-H; Boc--L--Leucinal; (S)-Boc-Leucinal; t-Boc-Leu-H; BOC-L-LEUCINAL; BOC-LEU-CHO; AC1L2WGL; N--BOC--L--leucinal; t-butoxycarbonyl-L-leucinal; tert-butyl (1S)-1-formyl-3-methylbutylcarbamate; tert-butyloxycarbonyl-leucinal; SCHEMBL739719; N-tert-butoxycarbonyl-L-leucinal; (t-Butyloxycarbonyl)-L-Leucinal

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

215.29

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: C11H21NO3
IUPAC Name: tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C11H21NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h7-9H,6H2,1-5H3,(H,12,14)/t9-/m0/s1
InChIKey: RQSBRFZHUKLKNO-VIFPVBQESA-N