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

• ChemBase ID: 38558
• Molecular Formular: C24H44N2O4
• Molecular Mass: 424.61716
• Monoisotopic Mass: 424.3301079
• SMILES: [C@H](C1CCCC1)(C(=O)O)NC(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C1CCCC1)C(=O)O
• InChI: InChI=1S/C12H21NO4.C12H23N/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m0./s1
• InChIKey: MCIPNICZJUEQHT-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylacetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](cyclopentyl)acetic acid; dicha
• Synonyms: Boc-cyclopentyl-Gly-OH . DCHA

Database IDs

• CAS Number: 109183-72-4
• MDL Number: MFCD05663437
• PubChem SID: 161001865
• PubChem CID: 46737275

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: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false