2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid

C15H22N2O4S — CID 82031544

IUPAC2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(C(=O)NC(CCSC)C(=O)O)n1c(C)cccc1=O
InChIInChI=1S/C15H22N2O4S/c1-4-12(17-10(2)6-5-7-13(17)18)14(19)16-11(15(20)21)8-9-22-3/h5-7,11-12H,4,8-9H2,1-3H3,(H,16,19)(H,20,21)
InChIKeySBUPVLWKUKFPAV-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.43
Rot. Bonds8

About 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid

2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 82031544) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID82031544
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(C(=O)NC(CCSC)C(=O)O)n1c(C)cccc1=O
InChIInChI=1S/C15H22N2O4S/c1-4-12(17-10(2)6-5-7-13(17)18)14(19)16-11(15(20)21)8-9-22-3/h5-7,11-12H,4,8-9H2,1-3H3,(H,16,19)(H,20,21)
InChIKeySBUPVLWKUKFPAV-UHFFFAOYSA-N
XLogP1.43
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]butanoic acid
CID 82031547
2-[2-(5-methyl-2-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 82031534
(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126439368
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid (CID 82031544) is 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid is CCC(C(=O)NC(CCSC)C(=O)O)n1c(C)cccc1=O.
What is the InChIKey of 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SBUPVLWKUKFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-12(17-10(2)6-5-7-13(17)18)14(19)16-11(15(20)21)8-9-22-3/h5-7,11-12H,4,8-9H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-6-oxo-1-pyridinyl)butanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82031544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).