tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 5081
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: N(C=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=CN[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
• InChIKey: MNUWNIQGBRBQRE-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate
• Synonyms: (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE

Database IDs

• PubChem SID: 99443904; 160968512
• PubChem CID: 5287737

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.681238
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.35708264
• LogD (pH = 7.4): -0.35708457
• Log P: -0.35708258
• Molar Refractivity: 64.6441 cm^3
• Polarizability: 25.420275 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.18
• LOG S: -2.56
• Solubility (Water): 7.16e-01 g/l

DETAILS

DrugBank - DB07433

Drug information: experimental