2-[(2S)-2-amino-4-carbamoylbutanamido]acetic acid

• ChemBase ID: 797307
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: C(C(=O)O)NC(=O)[C@H](CCC(=O)N)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)NCC(=O)O)N
• InChI: InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1
• InChIKey: JEFZIKRIDLHOIF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-4-carbamoylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-4-carbamoylbutanamido]acetic acid
• Synonyms: (S)-2-(2,5-DiaMino-5-oxopentanaMido)acetic acid

Database IDs

• CAS Number: 2650-65-9

CALCULATED PROPERTIES

• Acid pKa: 3.5326455
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.1096992
• LogD (pH = 7.4): -5.16206
• Log P: -5.1087236
• Molar Refractivity: 45.9134 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%