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

• ChemBase ID: 810133
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: C(=O)([C@H](Cc1sccc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)Cc1cccs1
• InChI: InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-8-9(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: PQFLLLRCYYNDDO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(thiophen-2-yl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-(thiophen-2-ylmethyl)propanoic acid
• Synonyms: (R)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-THIOPHEN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.835578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8669115
• LogD (pH = 7.4): 0.09495963
• Log P: 2.6158748
• Molar Refractivity: 71.8902 cm^3
• Polarizability: 28.054949 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%