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

• ChemBase ID: 158506
• Molecular Formular: C23H44N2O4
• Molecular Mass: 412.60646
• Monoisotopic Mass: 412.3301079
• SMILES: CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC([C@H](N(C(=O)OC(C)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h11-13H,1-10H2;7-8H,1-6H3,(H,13,14)/t;8-/m.0/s1
• InChIKey: RHZFCCMLOOAWEO-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-methylbutanoic acid; dicha
• Synonyms: Boc-N-methyl-L-valine (dicyclohexylammonium) salt; Boc-N-Me-Val-OH (dicyclohexylammonium) salt; Boc-N-甲基-L-缬氨酸 二环己基铵盐; Boc-N-Me-Val-OH 二环己基铵盐

Database IDs

• CAS Number: 35761-42-3
• MDL Number: MFCD00080287
• Beilstein Number: 6308836
• PubChem SID: 162252642; 24849446
• PubChem CID: 16211322

CALCULATED PROPERTIES

• Acid pKa: 4.191824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6981307
• LogD (pH = 7.4): -1.0144458
• Log P: 2.0245574
• Molar Refractivity: 59.2626 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C
• Optical Rotation: [α]20/D -54±2°, c = 1% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (CHN)
• Grade: purum
• Linear Formula: (CH3)2CHCH(COOH)N(CH3)COOC(CH3)3 · C12H23N