(2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanamide

• ChemBase ID: 70133
• Molecular Formular: C22H22N2OS
• Molecular Mass: 362.48788
• Monoisotopic Mass: 362.14528433
• SMILES: C(=O)([C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N)N
• Canonical SMILES: N[C@H](C(=O)N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2OS/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H2,24,25)/t20-/m0/s1
• InChIKey: OHWBGKONMFYEKL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanamide
• IUPAC Traditional name: (2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanamide
• Synonyms: H-Cys(Trt)-NH2

Database IDs

• CAS Number: 166737-85-5
• MDL Number: MFCD22126061
• PubChem SID: 162035858
• PubChem CID: 44432703

CALCULATED PROPERTIES

• Acid pKa: 16.150814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4730022
• LogD (pH = 7.4): 3.1652577
• Log P: 3.8955286
• Molar Refractivity: 109.8946 cm^3
• Polarizability: 42.730015 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%