(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(cyclopentyloxy)-4-oxobutanoic acid

• ChemBase ID: 139236
• Molecular Formular: C14H23NO6
• Molecular Mass: 301.33552
• Monoisotopic Mass: 301.15253746
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)O
• Canonical SMILES: O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC1CCCC1
• InChI: InChI=1S/C14H23NO6/c1-14(2,3)21-13(19)15-10(12(17)18)8-11(16)20-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
• InChIKey: KZNUOIDFRKKMRF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(cyclopentyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(cyclopentyloxy)-4-oxobutanoic acid
• Synonyms: Boc-L-aspartic acid 4-cyclopentyl ester; Boc-Asp(OcPn)-OH; Boc-L-天冬氨酸-4-环戊酯

Database IDs

• CAS Number: 71447-58-0
• MDL Number: MFCD00057818
• Beilstein Number: 2166414
• PubChem SID: 24849060; 162233484
• PubChem CID: 7005062

CALCULATED PROPERTIES

• Acid pKa: 3.8590815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12701271
• LogD (pH = 7.4): -1.4620804
• Log P: 1.7721701
• Molar Refractivity: 72.588 cm^3
• Polarizability: 29.113537 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C14H23NO6