(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carbamoylbutanoic acid

• ChemBase ID: 131018
• Molecular Formular: C9H15N3O6
• Molecular Mass: 261.2319
• Monoisotopic Mass: 261.09608522
• SMILES: C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
• InChI: InChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1
• InChIKey: GSMPSRPMQQDRIB-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carbamoylbutanoic acid
• Synonyms: Asp-Gln

Database IDs

• CAS Number: 13433-13-1
• MDL Number: MFCD20122394
• PubChem SID: 162225296
• PubChem CID: 471584

CALCULATED PROPERTIES

• Acid pKa: 2.9786983
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -7.0053034
• LogD (pH = 7.4): -8.525271
• Log P: -5.4497623
• Molar Refractivity: 56.4427 cm^3
• Polarizability: 22.612776 Å^3
• Polar Surface Area: 172.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3