(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid

• ChemBase ID: 293900
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: C=CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: BUPDPLXLAKNJMI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]pent-4-enoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)pent-4-enoic acid

Database IDs

• CAS Number: 90600-20-7
• PubChem SID: 180679431
• PubChem CID: 2734487

CALCULATED PROPERTIES

• Acid pKa: 4.0796843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1433445
• LogD (pH = 7.4): -1.5351093
• Log P: 1.5764891
• Molar Refractivity: 54.5394 cm^3
• Polarizability: 21.38996 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%