2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H16N2O4S — CID 105063052

IUPAC2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cnccc1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-10-7-13-5-3-8(10)11(15)14-9(12(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUMMNWECECDCPAA-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.03
Rot. Bonds7

About 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 105063052) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID105063052
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cnccc1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-10-7-13-5-3-8(10)11(15)14-9(12(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUMMNWECECDCPAA-UHFFFAOYSA-N
XLogP1.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2R)-2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 105063148
4-amino-2-[(3-methoxypyridine-4-carbonyl)amino]-4-oxobutanoic acid
CID 105063070
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(3-methoxypyridine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 105063303
3-[(3-methoxypyridine-4-carbonyl)amino]pentanoic acid
CID 105063292
(2S)-2-[(3-methoxypyridine-4-carbonyl)amino]-2-phenylacetic acid
CID 105063312
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 105063052) is 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is COc1cnccc1C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UMMNWECECDCPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-10-7-13-5-3-8(10)11(15)14-9(12(16)17)4-6-19-2/h3,5,7,9H,4,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 105063052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).