butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate

• ChemBase ID: 271871
• Molecular Formular: C14H26N2O5
• Molecular Mass: 302.36664
• Monoisotopic Mass: 302.18417194
• SMILES: C(=O)(N[C@H](C(=O)OCCCC)CCC(=O)N)OC(C)(C)C
• Canonical SMILES: CCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)N
• InChI: InChI=1S/C14H26N2O5/c1-5-6-9-20-12(18)10(7-8-11(15)17)16-13(19)21-14(2,3)4/h10H,5-9H2,1-4H3,(H2,15,17)(H,16,19)/t10-/m0/s1
• InChIKey: NOADGSFFXCNYIO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: butyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoate
• Synonyms: butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate

Database IDs

• MDL Number: MFCD18089441
• PubChem SID: 164327781
• PubChem CID: 50987920

CALCULATED PROPERTIES

• Acid pKa: 13.509574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2230856
• LogD (pH = 7.4): 1.2230855
• Log P: 1.2230859
• Molar Refractivity: 76.6256 cm^3
• Polarizability: 30.478598 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%