(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 102303
• Molecular Formular: C22H41N3O5
• Molecular Mass: 427.57804
• Monoisotopic Mass: 427.30462143
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H18N2O5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t;6-/m.0/s1
• InChIKey: BTCJXYHJIWSLET-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid; dicha
• Synonyms: N-α-t-BOC-L-GLUTAMINE DICYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 24277-35-8
• EC Number: 246-116-7
• PubChem SID: 162088280
• PubChem CID: 90437

CALCULATED PROPERTIES

• Acid pKa: 3.864047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8870788
• LogD (pH = 7.4): -3.4785044
• Log P: -0.24670725
• Molar Refractivity: 57.9829 cm^3
• Polarizability: 22.953348 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101061

Dicyclohexylammonium Salt