(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 77332
• Molecular Formular: C24H40N2O5
• Molecular Mass: 436.5848
• Monoisotopic Mass: 436.29372239
• SMILES: N([C@H](C(=O)O)Cc1ccco1)C(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccco1
• InChI: InChI=1S/C12H17NO5.C12H23N/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m0./s1
• InChIKey: QYEOQPFAYJEDFE-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)propanoic acid; dicha
• Synonyms: Dicycloammonium fur-2-yl-L-alanine, N-BOC protected; 3-Fur-2-yl-L-alanine, N-BOC protected dicylohexylamine salt; (S)-2-(Boc-amino)-3-(2-furyl)propionic acid (dicyclohexylammonium) salt; Boc-3-(2-furyl)-L-alanine (dicyclohexylammonium) salt; Boc-β-(2-furyl)-Ala-OH (dicyclohexylammonium) salt; (S)-2-(Boc-氨基)-3-(2-呋喃基)丙酸 二环己基铵盐; Boc-3-(2-呋喃基)-L-丙氨酸 二环己基铵盐; Boc-β-(2-呋喃基)-Ala-OH 二环己基铵盐

Database IDs

• CAS Number: 331730-08-6; 145206-40-2
• MDL Number: MFCD01860894
• PubChem SID: 162042205; 24846445
• PubChem CID: 16211161

CALCULATED PROPERTIES

• Acid pKa: 4.029933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07950784
• LogD (pH = 7.4): -1.7403927
• Log P: 1.4012576
• Molar Refractivity: 62.4906 cm^3
• Polarizability: 24.4587 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C12H17NO5 · C12H23N