(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)sulfanyl]butanoic acid

• ChemBase ID: 38879
• Molecular Formular: C28H31NO4S
• Molecular Mass: 477.61504
• Monoisotopic Mass: 477.19737948
• SMILES: [C@H](CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H31NO4S/c1-27(2,3)33-26(32)29-24(25(30)31)19-20-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H,29,32)(H,30,31)/t24-/m0/s1
• InChIKey: YBAYCOKLWMVUSV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-[(triphenylmethyl)sulfanyl]butanoic acid
• Synonyms: Boc-S-trityl-L-homocysteine

Database IDs

• CAS Number: 201419-16-1
• MDL Number: MFCD00672309
• PubChem SID: 161002186
• PubChem CID: 46737361

CALCULATED PROPERTIES

• Acid pKa: 3.97716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8790135
• LogD (pH = 7.4): 3.238412
• Log P: 6.4104357
• Molar Refractivity: 137.6568 cm^3
• Polarizability: 53.402977 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false