2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid

C10H12N2O3S — CID 16794367

IUPAC2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1cccc(C(=O)NC(CS)C(=O)O)n1
InChIInChI=1S/C10H12N2O3S/c1-6-3-2-4-7(11-6)9(13)12-8(5-16)10(14)15/h2-4,8,16H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyIOFNCWDNKOKMNQ-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.50
Rot. Bonds4

About 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid

2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 16794367) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID16794367
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1cccc(C(=O)NC(CS)C(=O)O)n1
InChIInChI=1S/C10H12N2O3S/c1-6-3-2-4-7(11-6)9(13)12-8(5-16)10(14)15/h2-4,8,16H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyIOFNCWDNKOKMNQ-UHFFFAOYSA-N
XLogP0.50
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methylpyridine-2-carbonyl)amino]pentanoic acid
CID 43631097
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
(2S)-2-methyl-3-[(6-methylpyridine-2-carbonyl)amino]propanoic acid
CID 94540901
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 30071507
6-methyl-N-[(4S)-5-oxooctan-4-yl]pyridine-2-carboxamide
CID 132942332
N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-2-carboxamide
CID 63184440
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855
N-(3-bromobutan-2-yl)-6-methylpyridine-2-carboxamide
CID 131183457
N-(1-chlorobutan-2-yl)-6-methylpyridine-2-carboxamide
CID 114294381
N-(1-bromo-4-methylpentan-3-yl)-6-methylpyridine-2-carboxamide
CID 106355356
N-[2-(dimethylamino)-1-phenylethyl]-6-methylpyridine-2-carboxamide
CID 78845972
N-(2-chloropropyl)-6-methylpyridine-2-carboxamide
CID 114296366

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid (CID 16794367) is 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid is Cc1cccc(C(=O)NC(CS)C(=O)O)n1.
What is the InChIKey of 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is IOFNCWDNKOKMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-6-3-2-4-7(11-6)9(13)12-8(5-16)10(14)15/h2-4,8,16H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid?
2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 240.28 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 16794367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).