Details of the Drug

General Information of Drug (ID: DMLW7TV)

Drug Name

(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

Synonyms

(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE; Boc-Ala-Ala-NH2; AC1NUZE3; SCHEMBL4327766; CTK5J1322; DB03757; 41036-24-2; N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide; tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

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)

259.3

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H21N3O4
IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Canonical SMILES: C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI: InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
InChIKey: OAXZAMSRJZWMEV-BQBZGAKWSA-N