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

• ChemBase ID: 70964
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)([C@H](C1CCCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)C1CCCC1
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: WBSJQVRMQOLSAT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylacetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](cyclopentyl)acetic acid
• Synonyms: Boc-L-Cyclopentylglycine; (S)-2-((tert-Butoxycarbonyl)amino)-2-cyclopentylacetic acid

Database IDs

• CAS Number: 109183-72-4
• MDL Number: MFCD06795810
• PubChem SID: 162036672
• PubChem CID: 7020746

CALCULATED PROPERTIES

• Acid pKa: 4.110072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.822159
• LogD (pH = 7.4): -0.86628777
• Log P: 2.2262926
• Molar Refractivity: 61.7657 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%