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

• ChemBase ID: 38563
• Molecular Formular: C22H40N2O4
• Molecular Mass: 396.564
• Monoisotopic Mass: 396.29880777
• SMILES: [C@@H](NC(=O)OC(C)(C)C)(CC=C)C(=O)O.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.C10H17NO4/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;5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
• InChIKey: VMCGMPITVQIMGK-HMZWWLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]pent-4-enoic acid; dicha
• Synonyms: D-2-Allylglycine, N-BOC protected dicylohexylamine salt; Boc-D-allylglycine . DCHA; (R)-2-(Boc-amino)-4-pentenoic acid (dicyclohexylammonium) salt; Boc-D-allylglycine (dicyclohexylammonium) salt; Boc-D-allyl-Gly-OH (dicyclohexylammonium) salt; Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)pent-4-enoate; 2-Allyl-N-Boc-D-glycine dicyclohexylamine salt; (R)-2-(Boc-氨基)-4-戊烯酸 二环己基铵盐; N-叔丁氧羰基-D-烯丙基甘氨酸 二环己基铵盐; Boc-D-烯丙基甘氨酸 二环己基铵盐; 2-烯丙基-N-Boc-D-甘氨酸二环己胺盐

Database IDs

• CAS Number: 221352-64-3; 170899-08-8
• MDL Number: MFCD01321012
• PubChem SID: 161001870; 24846449
• PubChem CID: 16211164

CALCULATED PROPERTIES

• Acid pKa: 4.0796843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1433445
• LogD (pH = 7.4): -1.5351093
• Log P: 1.5764891
• Molar Refractivity: 54.5394 cm^3
• Polarizability: 21.38996 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95%; 95+%
• Empirical Formula (Hill Notation): C10H17NO4 · C12H23N