(2S)-2-amino-4-(3-aminopropanamido)butanoic acid

• ChemBase ID: 2933
• Molecular Formular: C7H15N3O3
• Molecular Mass: 189.2123
• Monoisotopic Mass: 189.11134136
• SMILES: NCCC(=O)NCC[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CCNC(=O)CCN
• InChI: InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
• InChIKey: ZTTQHTAQUGLWNQ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(3-aminopropanamido)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(3-aminopropanamido)butanoic acid
• Synonyms: (2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid

Database IDs

• PubChem SID: 160966380; 46506230
• PubChem CID: 46936619

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3521132
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -7.649891
• LogD (pH = 7.4): -6.2144165
• Log P: -5.1007776
• Molar Refractivity: 46.0668 cm^3
• Polarizability: 18.479893 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.62
• LOG S: -0.83
• Solubility (Water): 2.83e+01 g/l

DETAILS

DrugBank - DB03236

Drug information: experimental