Cas no 86630-10-6 (3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid)

3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid structure
86630-10-6 structure
Product Name:3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid
CAS No:86630-10-6
MF:C13H14N2O7
MW:310.259463787079
CID:1853463
PubChem ID:158974
Update Time:2025-04-21

3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 3-[(3S)-5β-Carboxy-4α-carboxymethylpyrrolidin-3α-yl]-1,6-dihydro-6-oxopyridine-2-carboxylic acid
    • 3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid
    • acromelic acid B
    • 3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
    • 3-((3S,4S,5S)-5-Carboxy-4-(carboxymethyl)pyrrolidin-3-yl)-6-oxo-1,6-dihydropyridine-2-carboxylic acid
    • CHEMBL4776799
    • DTXSID40235733
    • CHEBI:225661
    • 2-Pyridinecarboxylic acid, 3-((3S,4S,5S)-5-carboxy-4-(carboxymethyl)-3-pyrrolidinyl)-1,6-dihydro-6-oxo-
    • SCHEMBL7776684
    • UNII-V0973I7148
    • V0973I7148
    • (-)-ACROMELIC ACID B
    • Q27291372
    • 86630-10-6
    • 2-PYRIDINECARBOXYLIC ACID, 3-(5-CARBOXY-4-(CARBOXYMETHYL)-3-PYRROLIDINYL)-1,6-DIHYDRO-6-OXO-, (3S-(3.ALPHA.,4.ALPHA.,5.BETA.))-
    • 3-((3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl)-6-oxo-1H-pyridine-2-carboxylic acid
    • 2-PYRIDINECARBOXYLIC ACID, 3-(5-CARBOXY-4-(CARBOXYMETHYL)-3-PYRROLIDINYL)-1,6-DIHYDRO-6-OXO-, (3S-(3ALPHA,4ALPHA,5BETA))-
    • DTXCID70158224
    • Inchi： 1S/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1
    • InChI Key： YQDHGMPCSWNBFG-PJKMHFRUSA-N
    • SMILES： OC([C@@H]1[C@@H](CC(=O)O)[C@@H](C2C=CC(NC=2C(=O)O)=O)CN1)=O

Computed Properties

  • Exact Mass: 310.08010079g/mol
  • Monoisotopic Mass: 310.08010079g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 5
  • Complexity: 608
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -4
  • Topological Polar Surface Area: 153?2

3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid Related Literature

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