(2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 38578
• Molecular Formular: C22H38N2O4
• Molecular Mass: 394.54812
• Monoisotopic Mass: 394.28315771
• SMILES: C([C@H](C(=O)O)NC(=O)OC(C)(C)C)C#C.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C#CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H15NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
• InChIKey: RUFMNUDFZKNXCE-HMZWWLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]pent-4-ynoic acid; dicha
• Synonyms: (R)-2-(Boc-amino)-4-pentynoic acid (dicyclohexylammonium) salt; Boc-D-2-propargylglycine (dicyclohexylammonium) salt; Boc-D-propargyl-Gly-OH (dicyclohexylammonium) salt; Boc-D-propargylglycine . DCHA; (R)-2-(Boc-氨基)-4-戊炔酸 二环己基铵盐; Boc-D-2-炔丙基甘氨酸 二环己基铵盐; Boc-D-propargyl-Gly-OH 二环己基铵盐

Database IDs

• CAS Number: 63039-47-4
• MDL Number: MFCD01860891
• PubChem SID: 24846440; 161001885
• PubChem CID: 16211158

CALCULATED PROPERTIES

• Acid pKa: 3.8503652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.580246
• LogD (pH = 7.4): -2.1652043
• Log P: 1.0733224
• Molar Refractivity: 52.9569 cm^3
• Polarizability: 20.56236 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C10H15NO4 · C12H23N