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

C15H22N2O4S — CID 108811601

IUPAC2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)Cn1c(C)cc(=O)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-4-22-6-5-13(15(20)21)16-14(19)9-17-10(2)7-12(18)8-11(17)3/h7-8,13H,4-6,9H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyABELRRUECICLCY-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.18
Rot. Bonds8

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

2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108811601) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
PubChem CID108811601
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)Cn1c(C)cc(=O)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-4-22-6-5-13(15(20)21)16-14(19)9-17-10(2)7-12(18)8-11(17)3/h7-8,13H,4-6,9H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyABELRRUECICLCY-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 108795045
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 108795013
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 108744572
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
CID 108783530
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766884
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)acetamide
CID 136782501
2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
CID 79885968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid (CID 108811601) is 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)Cn1c(C)cc(=O)cc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is ABELRRUECICLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-22-6-5-13(15(20)21)16-14(19)9-17-10(2)7-12(18)8-11(17)3/h7-8,13H,4-6,9H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid?
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108811601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).