3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid

C13H18N2O4 — CID 81063006

IUPAC3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
SMILESCC(CNC(=O)CCn1ccccc1=O)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-10(8-13(18)19)9-14-11(16)5-7-15-6-3-2-4-12(15)17/h2-4,6,10H,5,7-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyCOMOULJDUSSBQS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.47
Rot. Bonds7

About 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid

3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid (PubChem CID 81063006) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
PubChem CID81063006
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
SMILESCC(CNC(=O)CCn1ccccc1=O)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-10(8-13(18)19)9-14-11(16)5-7-15-6-3-2-4-12(15)17/h2-4,6,10H,5,7-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyCOMOULJDUSSBQS-UHFFFAOYSA-N
XLogP0.47
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 80539147
2-methyl-5-[3-(2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 104681861
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 111426294
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 109381038
3-(2-oxo-1-pyridinyl)propanehydrazide
CID 43346089
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid
CID 81063012
2,2,3-trimethyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 65266103
N-[(1-hydroxycyclobutyl)methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 111445552
2,2-dimethyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanamide
CID 86996735
2-[2-methylpropyl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]acetic acid
CID 62033536
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 103945268
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 110908908

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid (CID 81063006) is 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid is CC(CNC(=O)CCn1ccccc1=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The InChIKey is COMOULJDUSSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(8-13(18)19)9-14-11(16)5-7-15-6-3-2-4-12(15)17/h2-4,6,10H,5,7-9H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid is sourced from PubChem (CID 81063006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).