(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 39298
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: c1(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cccs1
• Canonical SMILES: OC(=O)C[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
• InChIKey: USQYZXFFROGLRS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(thiophen-2-yl)butanoic acid
• Synonyms: Boc-(R)-3-amino-4-(2-thienyl)-butyric acid

Database IDs

• CAS Number: 269726-89-8
• MDL Number: MFCD01860984
• PubChem SID: 161002605
• PubChem CID: 2761683

CALCULATED PROPERTIES

• Acid pKa: 4.883511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8573965
• LogD (pH = 7.4): 0.08983698
• Log P: 2.5674174
• Molar Refractivity: 71.6139 cm^3
• Polarizability: 28.054932 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false