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

• ChemBase ID: 69579
• Molecular Formular: C21H40N2O4
• Molecular Mass: 384.5533
• Monoisotopic Mass: 384.29880777
• SMILES: N(C1CCCCC1)C1CCCCC1.C(=O)([C@@H](CC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(7(11)12)10-8(13)14-9(2,3)4/h11-13H,1-10H2;6H,5H2,1-4H3,(H,10,13)(H,11,12)/t;6-/m.1/s1
• InChIKey: HOSMYZXDFVUSCV-FCXZQVPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]butanoic acid; dicha
• Synonyms: (R)-2-Boc-amino)butyric acid (dicyclohexylammonium) salt; Boc-D-Abu-OH (dicyclohexylammonium) salt; Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)butanoate; (R)-2-Boc-氨基)丁酸 二环己基铵盐; Boc-D-Abu-OH 二环己基铵盐

Database IDs

• CAS Number: 27494-47-9
• MDL Number: MFCD00235886
• Beilstein Number: 6032357
• PubChem SID: 24886618; 162035305
• PubChem CID: 2755935

CALCULATED PROPERTIES

• Acid pKa: 4.0679903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.008416043
• LogD (pH = 7.4): -1.6828755
• Log P: 1.4359084
• Molar Refractivity: 49.8943 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (CHN); 95+%
• Empirical Formula (Hill Notation): C9H17NO4 · C12H23N

DETAILS

Sigma Aldrich - 73876

Packaging
1 g in poly tube