(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid

C15H14N2O6 — CID 151134503

IUPAC(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H14N2O6/c18-12-7-11(16-9-4-2-1-3-8(9)12)14(21)17-10(15(22)23)5-6-13(19)20/h1-4,7,10H,5-6H2,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t10-/m0/s1
InChIKeyMUXUEPBRUULNMY-JTQLQIEISA-N
MW318.28 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid

(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid (PubChem CID 151134503) has the molecular formula C15H14N2O6 and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
PubChem CID151134503
Molecular FormulaC15H14N2O6
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H14N2O6/c18-12-7-11(16-9-4-2-1-3-8(9)12)14(21)17-10(15(22)23)5-6-13(19)20/h1-4,7,10H,5-6H2,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t10-/m0/s1
InChIKeyMUXUEPBRUULNMY-JTQLQIEISA-N
XLogP0.58
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoic acid
CID 61244394
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052
(2R)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]propanoic acid
CID 54991567
2-cyclopropyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]acetic acid
CID 62695160
N-ethyl-4-oxo-1H-quinoline-2-carboxamide
CID 47115379
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
CID 141217874
2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]pentanedioic acid
CID 54926923
3-[methyl-(4-oxo-1H-quinoline-2-carbonyl)amino]propanoic acid
CID 60989084
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
[(4-oxo-1H-quinoline-2-carbonyl)amino] butanoate
CID 154170770
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid (CID 151134503) is (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid?
The InChIKey is MUXUEPBRUULNMY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14N2O6/c18-12-7-11(16-9-4-2-1-3-8(9)12)14(21)17-10(15(22)23)5-6-13(19)20/h1-4,7,10H,5-6H2,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid?
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid has a molecular weight of 318.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 151134503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).