(2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine

• ChemBase ID: 139495
• Molecular Formular: C29H38N2O3
• Molecular Mass: 462.62362
• Monoisotopic Mass: 462.28824309
• SMILES: CCN(CC)CC.c1ccc(cc1)C(c1ccccc1)(c1ccccc1)N[C@@H](CCO)C(=O)O
• Canonical SMILES: CCN(CC)CC.OCC[C@@H](C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23NO3.C6H15N/c25-17-16-21(22(26)27)24-23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-4-7(5-2)6-3/h1-15,21,24-25H,16-17H2,(H,26,27);4-6H2,1-3H3/t21-;/m0./s1
• InChIKey: LRIHVFUNJCWVBP-BOXHHOBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine
• IUPAC Traditional name: (2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine
• Synonyms: (S)-4-Hydroxy-2-(tritylamino)butyric acid triethylamine salt; N-Trityl-L-homoserine triethylamine salt; (S)-4-羟基-2-(三苯甲基氨基)丁酸 三乙胺盐; N-三苯甲基-L-高丝氨酸 三乙胺盐

Database IDs

• CAS Number: 102056-97-3
• MDL Number: MFCD04973280
• PubChem SID: 24886615; 162233743
• PubChem CID: 13943564

CALCULATED PROPERTIES

• Acid pKa: 1.9465227
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5619414
• LogD (pH = 7.4): 1.5257696
• Log P: 1.5620551
• Molar Refractivity: 106.7312 cm^3
• Polarizability: 41.38343 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 11
• 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%
• Empirical Formula (Hill Notation): C23H23NO3 · C6H15N

DETAILS

Sigma Aldrich - 73828

Packaging
1 g in poly tube
5 g in poly bottle