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

• ChemBase ID: 77329
• Molecular Formular: C24H40N2O4S
• Molecular Mass: 452.6504
• Monoisotopic Mass: 452.27087877
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](Cc1cscc1)C(=O)O.N(C1CCCCC1)C1CCCCC1
• 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-;/m0./s1
• InChIKey: FNTVEJPWKBETJW-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 226880-86-0; 83825-42-7
• MDL Number: MFCD01860893; MFCD01860888
• PubChem SID: 24845573; 162042202
• PubChem CID: 16211060

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

• 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% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C12H17NO4S · C12H23N