tert-butyl (2S)-2-amino-4-carbamoylbutanoate

• ChemBase ID: 4196
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)(C)OC(=O)[C@@H](N)CCC(=O)N
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CCC(=O)N
• InChI: InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
• InChIKey: VVOPSEUXHSUTJS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-4-carbamoylbutanoate
• IUPAC Traditional name: @glutamine t-butyl ester
• Synonyms: Glutamine t-butyl ester

Database IDs

• PubChem SID: 160967628; 46505589
• PubChem CID: 5287779

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.457186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2118244
• LogD (pH = 7.4): -0.7446224
• Log P: -0.5389509
• Molar Refractivity: 51.6846 cm^3
• Polarizability: 20.846083 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -1.15
• Solubility (Water): 1.44e+01 g/l

DETAILS

DrugBank - DB04636

Drug information: experimental