(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid

• ChemBase ID: 128728
• Molecular Formular: C11H19N3O6
• Molecular Mass: 289.28506
• Monoisotopic Mass: 289.12738534
• SMILES: CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
• InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid
• IUPAC Traditional name: ophthalmic acid
• Synonyms: Ophthalmic acid

Database IDs

• CAS Number: 495-27-2
• PubChem SID: 162223034
• PubChem CID: 7018721
• Chemspider ID: 5381695
• MeSH Name: ophthalmic+acid
• Wikipedia Title: Ophthalmic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.043033
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.9676123
• LogD (pH = 7.4): -7.557196
• Log P: -4.4028053
• Molar Refractivity: 65.9126 cm^3
• Polarizability: 26.224691 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless crystals