(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropane-1-sulfonic acid

• ChemBase ID: 52897
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: c1cccc(c1)C[C@H](NC(=O)OCc1ccccc1)CS(=O)(=O)O
• Canonical SMILES: O=C(N[C@H](CS(=O)(=O)O)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m0/s1
• InChIKey: MNWVGCVAJLCHSF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropane-1-sulfonic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropane-1-sulfonic acid
• Synonyms: (S)-2-(Benzyloxycarbonylamino)-3-phenylpropane-1-sulfonic acid

Database IDs

• CAS Number: 856570-20-2
• MDL Number: MFCD12545919
• PubChem SID: 162057660
• PubChem CID: 49757973

CALCULATED PROPERTIES

• Acid pKa: -0.831821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2539932
• LogD (pH = 7.4): 0.25394586
• Log P: 2.6303442
• Molar Refractivity: 89.3229 cm^3
• Polarizability: 35.672802 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%