(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid

C14H18N2O6 — CID 108795045

IUPAC(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
SMILESCc1cc(=O)cc(C)n1CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-8-5-10(17)6-9(2)16(8)7-12(18)15-11(14(21)22)3-4-13(19)20/h5-6,11H,3-4,7H2,1-2H3,(H,15,18)(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyXLPDRVHIFJNYKP-NSHDSACASA-N
MW310.31 g/mol
LogP-0.10
Rot. Bonds7

About (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid

(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid (PubChem CID 108795045) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
PubChem CID108795045
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
SMILESCc1cc(=O)cc(C)n1CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-8-5-10(17)6-9(2)16(8)7-12(18)15-11(14(21)22)3-4-13(19)20/h5-6,11H,3-4,7H2,1-2H3,(H,15,18)(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyXLPDRVHIFJNYKP-NSHDSACASA-N
XLogP-0.10
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 108795013
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 108811601
(2R)-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanedioic acid
CID 107831593
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanedioic acid
CID 61151882
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanedioic acid
CID 60830974
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid (CID 108795045) is (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid is Cc1cc(=O)cc(C)n1CC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid?
The InChIKey is XLPDRVHIFJNYKP-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O6/c1-8-5-10(17)6-9(2)16(8)7-12(18)15-11(14(21)22)3-4-13(19)20/h5-6,11H,3-4,7H2,1-2H3,(H,15,18)(H,19,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid?
(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid has a molecular weight of 310.31 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 108795045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).