(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylpropanoic acid

• ChemBase ID: 810158
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)([C@H](CNC(=O)OC(C)(C)C)C1CCCC1)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)C1CCCC1
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-10(11(15)16)9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
• InChIKey: QGVWOPZWAMDFGD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylpropanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-cyclopentylpropanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-2-CYCLOPENTYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.575065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3089844
• LogD (pH = 7.4): -0.46570534
• Log P: 2.28162
• Molar Refractivity: 66.6997 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%