(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid

• ChemBase ID: 38588
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1C(CCCC1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C1CCCCC1)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
• InChIKey: QSUXZIPXYDQFCX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](cyclohexyl)acetic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)-2-cyclohexylacetic acid; Boc-L-α-cyclohexylglycine; Boc-Chg-OH; Boc-L-cyclohexylglycine; Boc-L-α-环己基甘氨酸

Database IDs

• CAS Number: 109183-71-3
• MDL Number: MFCD00133638
• Beilstein Number: 5553687
• PubChem SID: 161001895; 24849073
• PubChem CID: 7004938

CALCULATED PROPERTIES

• Acid pKa: 4.1653833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3193614
• LogD (pH = 7.4): -0.3858475
• Log P: 2.6708615
• Molar Refractivity: 66.3667 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• 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

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - 15091

Packaging
5 g in poly bottle