(3S)-4-(1-benzothiophen-3-yl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39338
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: c1ccc2c(c1)c(cs2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1csc2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21NO4S/c1-17(2,3)22-16(21)18-12(9-15(19)20)8-11-10-23-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: VRUFHPBCNHYEPJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(1-benzothiophen-3-yl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(1-benzothiophen-3-yl)-3-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid

Database IDs

• CAS Number: 270063-45-1
• MDL Number: MFCD01861041
• PubChem SID: 161002645
• PubChem CID: 2761631

CALCULATED PROPERTIES

• Acid pKa: 5.0715065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9647958
• LogD (pH = 7.4): 1.2265483
• Log P: 3.5305607
• Molar Refractivity: 87.9537 cm^3
• Polarizability: 35.483356 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