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

• ChemBase ID: 3407
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N
• Canonical SMILES: C[C@H](C(=O)N[C@H](C(=O)N)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-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate
• Synonyms: (Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

Database IDs

• PubChem SID: 46508712; 160966847
• PubChem CID: 46936785

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.545419
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4300756
• LogD (pH = 7.4): -0.4300783
• Log P: -0.43007553
• Molar Refractivity: 64.4899 cm^3
• Polarizability: 25.420275 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.49
• LOG S: -1.81
• Solubility (Water): 4.02e+00 g/l

DETAILS

DrugBank - DB03757

Drug information: experimental