(2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium

• ChemBase ID: 131479
• Molecular Formular: C22H31N3NaO6S
• Molecular Mass: 488.55281
• Monoisotopic Mass: 488.18312601
• SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCCCC(=O)O)NC(=O)Cc1ccccc1)C(=O)O)C.[Na]
• Canonical SMILES: O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)NCCCCCC(=O)O)Cc1ccccc1.[Na]
• InChI: InChI=1S/C22H31N3O6S.Na/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14;/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31);/t17-,18+,20-;/m1./s1
• InChIKey: SDMDTYKAGXONFF-FLQNVMKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium
• IUPAC Traditional name: (2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium
• Synonyms: Penicilloyl ε-aminocaproate sodium salt

Database IDs

• CAS Number: 42454-67-1
• PubChem SID: 162225757
• PubChem CID: 45157728

CALCULATED PROPERTIES

• Acid pKa: 2.9344923
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.7996843
• LogD (pH = 7.4): -4.5027285
• Log P: -0.7185573
• Molar Refractivity: 119.0655 cm^3
• Polarizability: 47.182297 Å^3
• Polar Surface Area: 144.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C