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

• ChemBase ID: 807739
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(C[C@@H](C1CCCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C1CCCC1)CC(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(8-11(15)16)9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
• InChIKey: GSRFZMVJWWXSBO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.6235094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3814006
• LogD (pH = 7.4): -0.3954666
• Log P: 2.3111162
• Molar Refractivity: 66.39 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%