(2R)-2-{[(benzyloxy)carbonyl]amino}-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid

• ChemBase ID: 131639
• Molecular Formular: C19H19NO6S
• Molecular Mass: 389.42226
• Monoisotopic Mass: 389.09330833
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(SC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: PXKPRICKEUGRRR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-{[(benzyloxy)carbonyl]sulfanyl}propanoic acid
• Synonyms: Z-Cys(Z)-OH; N,S-Di-Z-L-cysteine; N,S-二-Z-L-半胱氨酸

Database IDs

• CAS Number: 57912-35-3
• EC Number: 261-013-7
• MDL Number: MFCD00037823
• Beilstein Number: 2547850
• PubChem SID: 24890249; 162225916
• PubChem CID: 7021869

CALCULATED PROPERTIES

• Acid pKa: 3.4372485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7649093
• LogD (pH = 7.4): 0.42362797
• Log P: 3.8168232
• Molar Refractivity: 99.6076 cm^3
• Polarizability: 39.153046 Å^3
• Polar Surface Area: 101.93 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% (HPLC)
• Empirical Formula (Hill Notation): C19H19NO6S

DETAILS

Sigma Aldrich - 96070

Packaging
5 g in poly bottle