(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylpropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 38554
• Molecular Formular: C23H42N2O4
• Molecular Mass: 410.59058
• Monoisotopic Mass: 410.31445783
• SMILES: C1(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CC1.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)CC1CC1
• InChI: InChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h11-13H,1-10H2;7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
• InChIKey: MQINYDUVLDJIAC-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylpropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-cyclopropylpropanoic acid; dicha
• Synonyms: Boc-beta-cyclopropyl-L-Ala-OH . DCHA

Database IDs

• CAS Number: 89483-07-8
• MDL Number: MFCD03093869
• PubChem SID: 161001861
• PubChem CID: 17040120

CALCULATED PROPERTIES

• Acid pKa: 4.0514817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24364834
• LogD (pH = 7.4): -1.4250307
• Log P: 1.7037703
• Molar Refractivity: 57.2417 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false