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

• ChemBase ID: 66020
• Molecular Formular: C21H40N2O5
• Molecular Mass: 400.5527
• Monoisotopic Mass: 400.29372239
• SMILES: C(=O)([C@H](COC)NC(=O)OC(C)(C)C)O.C1CCCC(C1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C9H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h11-13H,1-10H2;6H,5H2,1-4H3,(H,10,13)(H,11,12)/t;6-/m.0/s1
• InChIKey: IHZHDSHEYMELJP-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxypropanoic acid; dicha
• Synonyms: Boc-(S)-2-amino-3-methoxypropionic acid dicyclohexylammonium salt

Database IDs

• MDL Number: MFCD09260875
• PubChem SID: 162031759
• PubChem CID: 53487869

CALCULATED PROPERTIES

• Acid pKa: 3.8635294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1312631
• LogD (pH = 7.4): -2.7224488
• Log P: 0.5096026
• Molar Refractivity: 51.6652 cm^3
• Polarizability: 20.570642 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%