4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid

C12H16N2O3S2 — CID 2778555

IUPAC4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccnc1SC)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-7-5-9(12(16)17)14-10(15)8-4-3-6-13-11(8)19-2/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSEYYGFJBLWFGD-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.74
Rot. Bonds7

About 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid (PubChem CID 2778555) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
PubChem CID2778555
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccnc1SC)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-7-5-9(12(16)17)14-10(15)8-4-3-6-13-11(8)19-2/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSEYYGFJBLWFGD-UHFFFAOYSA-N
XLogP1.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid (CID 2778555) is 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid is CSCCC(NC(=O)c1cccnc1SC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
The InChIKey is HSEYYGFJBLWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-18-7-5-9(12(16)17)14-10(15)8-4-3-6-13-11(8)19-2/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid has a molecular weight of 300.41 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 2778555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).