(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H16N2O3S — CID 104906391

IUPAC(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cncc(C)c1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(7-13-6-8)11(15)14-10(12(16)17)3-4-18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLERHXONJVZQWRT-SNVBAGLBSA-N
MW268.34 g/mol
LogP1.33
Rot. Bonds6

About (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906391) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104906391
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cncc(C)c1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-5-9(7-13-6-8)11(15)14-10(12(16)17)3-4-18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLERHXONJVZQWRT-SNVBAGLBSA-N
XLogP1.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-5-methylpyridine-3-carboxamide
CID 97247851
(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126424544
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
(2R)-2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906343
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104906391) is (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cncc(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LERHXONJVZQWRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-5-9(7-13-6-8)11(15)14-10(12(16)17)3-4-18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).