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

• ChemBase ID: 158277
• Molecular Formular: C24H40N2O4S
• Molecular Mass: 452.6504
• Monoisotopic Mass: 452.27087877
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccsc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccsc1
• InChI: InChI=1S/C12H17NO4S.C12H23N/c1-12(2,3)17-11(16)13-9(10(14)15)6-8-4-5-18-7-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m1./s1
• InChIKey: FNTVEJPWKBETJW-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(thiophen-3-yl)propanoic acid; dicha
• Synonyms: Boc-3-(3-thienyl)-D-alanine (dicyclohexylammonium) salt; Boc-β-(3-thienyl)-D-Ala-OH (dicyclohexylammonium) salt; Boc-3-(3-噻吩基)-D-丙氨酸 二环己基铵盐; Boc-β-(3-thienyl)-D-Ala-OH 二环己基铵盐

Database IDs

• MDL Number: MFCD01860888
• PubChem SID: 162252413; 24845574
• PubChem CID: 16211061

CALCULATED PROPERTIES

• Acid pKa: 4.3696527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1905026
• LogD (pH = 7.4): -0.5610553
• Log P: 2.3501544
• Molar Refractivity: 67.0951 cm^3
• Polarizability: 26.22826 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C12H17NO4S · C12H23N