(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 797288
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: C(=O)([C@H](Cc1sccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccs1
• InChI: InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: OJLISTAWQHSIHL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(thiophen-2-yl)propanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)-3-(thiophen-2-yl)propanoic acid

Database IDs

• CAS Number: 56675-37-7

CALCULATED PROPERTIES

• Acid pKa: 4.356636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3108634
• LogD (pH = 7.4): -0.43845257
• Log P: 2.4825938
• Molar Refractivity: 66.9896 cm^3
• Polarizability: 26.229738 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%