3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid

C16H20N2O6S — CID 10292464

IUPAC3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCOC(=O)[C@H](CSCC(CC(=O)O)C(=O)c1cccnc1)NC(C)=O
InChIInChI=1S/C16H20N2O6S/c1-10(19)18-13(16(23)24-2)9-25-8-12(6-14(20)21)15(22)11-4-3-5-17-7-11/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyNYOQWQLEDSQJHA-ABLWVSNPSA-N
MW368.41 g/mol
LogP0.77
Rot. Bonds10

About 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid

3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 10292464) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID10292464
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCOC(=O)[C@H](CSCC(CC(=O)O)C(=O)c1cccnc1)NC(C)=O
InChIInChI=1S/C16H20N2O6S/c1-10(19)18-13(16(23)24-2)9-25-8-12(6-14(20)21)15(22)11-4-3-5-17-7-11/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyNYOQWQLEDSQJHA-ABLWVSNPSA-N
XLogP0.77
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid with MolForge

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Related Compounds

4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
CID 10271552
2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid
CID 71340844
methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate
CID 124581778
ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate
CID 22457731
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl (2S)-2-acetamido-3-(4-pyridin-3-yl-1H-imidazol-5-yl)propanoate
CID 102381789
(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide
CID 161346229
3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide
CID 21340887
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid (CID 10292464) is 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid is COC(=O)[C@H](CSCC(CC(=O)O)C(=O)c1cccnc1)NC(C)=O.
What is the InChIKey of 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is NYOQWQLEDSQJHA-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-10(19)18-13(16(23)24-2)9-25-8-12(6-14(20)21)15(22)11-4-3-5-17-7-11/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-/m0/s1.
What are the key properties of 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid has a molecular weight of 368.41 g/mol, XLogP of 0.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 10292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).