methyl (2S)-2-[(2S)-2-aminopropanamido]propanoate hydrochloride

• ChemBase ID: 235181
• Molecular Formular: C7H15ClN2O3
• Molecular Mass: 210.6586
• Monoisotopic Mass: 210.07712003
• SMILES: C(=O)(N[C@H](C(=O)OC)C)[C@@H](N)C.Cl
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H](N)C)C.Cl
• InChI: InChI=1S/C7H14N2O3.ClH/c1-4(8)6(10)9-5(2)7(11)12-3;/h4-5H,8H2,1-3H3,(H,9,10);1H/t4-,5-;/m0./s1
• InChIKey: WVSVBOMWSCRPGM-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-2-aminopropanamido]propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-[(2S)-2-aminopropanamido]propanoate hydrochloride
• Synonyms: methyl (2S)-2-[(2S)-2-aminopropanamido]propanoate hydrochloride

Database IDs

• MDL Number: MFCD00237711
• PubChem SID: 164291091
• PubChem CID: 13967281

CALCULATED PROPERTIES

• Acid pKa: 12.392518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6232207
• LogD (pH = 7.4): -1.9956934
• Log P: -0.9693363
• Molar Refractivity: 42.5638 cm^3
• Polarizability: 17.190205 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -0.697

Product Information

• Purity: 95%