methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-hydroxypropanoate

• ChemBase ID: 133212
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C15H20N2O6/c1-10(13(19)17-12(8-18)14(20)22-2)16-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12,18H,8-9H2,1-2H3,(H,16,21)(H,17,19)/t10-,12-/m0/s1
• InChIKey: IDVXGMLTOPUJTE-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-hydroxypropanoate
• Synonyms: Z-Ala-Ser methyl ester

Database IDs

• CAS Number: 19542-34-8
• MDL Number: MFCD00056131
• PubChem SID: 162227489; 24892664
• PubChem CID: 7015705

CALCULATED PROPERTIES

• Acid pKa: 11.75321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14636442
• LogD (pH = 7.4): 0.14634757
• Log P: 0.14636463
• Molar Refractivity: 79.7875 cm^3
• Polarizability: 31.511522 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• 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
• Storage Temperature: -20°C