(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid hydrate

• ChemBase ID: 119238
• Molecular Formular: C7H15N3O5
• Molecular Mass: 221.2111
• Monoisotopic Mass: 221.1011706
• SMILES: C(=O)(N[C@@H](CC(=O)N)C(=O)O)[C@@H](N)C.O
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](N)C.O
• InChI: InChI=1S/C7H13N3O4.H2O/c1-3(8)6(12)10-4(7(13)14)2-5(9)11;/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14);1H2/t3-,4-;/m0./s1
• InChIKey: SZEBFOTYCDSYPI-MMALYQPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid hydrate
• Synonyms: (S)-4-amino-2-((S)-2-aminopropanamido)-4-oxobutanoic acid hydrate

Database IDs

• PubChem SID: 162107793
• PubChem CID: 51051769

CALCULATED PROPERTIES

• Acid pKa: 3.4760342
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.8295226
• LogD (pH = 7.4): -4.865687
• Log P: -4.82835
• Molar Refractivity: 45.6523 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O