methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride

• ChemBase ID: 101872
• Molecular Formular: C15H21ClN2O5
• Molecular Mass: 344.79064
• Monoisotopic Mass: 344.11389946
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)[C@H](CC(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC)N.Cl
• InChI: InChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H/t11-,12+;/m0./s1
• InChIKey: BJTWTXYXUWUNSU-ZVWHLABXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride
• IUPAC Traditional name: methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride
• Synonyms: methyl 3-amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoate hydrochloride

Database IDs

• CAS Number: 75214-12-9
• MDL Number: MFCD00277959
• PubChem SID: 162088246
• PubChem CID: 2781295

CALCULATED PROPERTIES

• Acid pKa: 12.14575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7856622
• LogD (pH = 7.4): -0.16908254
• Log P: 0.19107226
• Molar Refractivity: 77.9873 cm^3
• Polarizability: 31.219929 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%