4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid

C18H21N3O4S — CID 123185620

IUPAC4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid
SMILESCSc1c(C(=O)NC(CC(C)C)C(=O)O)[nH]c(-c2ccccn2)cc1=O
InChIInChI=1S/C18H21N3O4S/c1-10(2)8-13(18(24)25)21-17(23)15-16(26-3)14(22)9-12(20-15)11-6-4-5-7-19-11/h4-7,9-10,13H,8H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyWKMDCNQGSSLCOV-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.39
Rot. Bonds7

About 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid

4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 123185620) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid
PubChem CID123185620
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid
SMILESCSc1c(C(=O)NC(CC(C)C)C(=O)O)[nH]c(-c2ccccn2)cc1=O
InChIInChI=1S/C18H21N3O4S/c1-10(2)8-13(18(24)25)21-17(23)15-16(26-3)14(22)9-12(20-15)11-6-4-5-7-19-11/h4-7,9-10,13H,8H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyWKMDCNQGSSLCOV-UHFFFAOYSA-N
XLogP2.39
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 119363027
2-benzamido-4-methylpentanoic acid;platinum(4+);2-pyridin-2-ylpyridine;hydrate
CID 51041763
N-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridin-2-yl)methyl]acetamide
CID 123709602
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364267
(2S)-4-methyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)pentanoic acid
CID 119360770
4-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 119188577
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
(2R)-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 110835300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid (CID 123185620) is 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid is CSc1c(C(=O)NC(CC(C)C)C(=O)O)[nH]c(-c2ccccn2)cc1=O.
What is the InChIKey of 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid?
The InChIKey is WKMDCNQGSSLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10(2)8-13(18(24)25)21-17(23)15-16(26-3)14(22)9-12(20-15)11-6-4-5-7-19-11/h4-7,9-10,13H,8H2,1-3H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid?
4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylsulfanyl-4-oxo-6-pyridin-2-yl-1H-pyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 123185620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).