2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid

C14H18N2O4S — CID 71340844

IUPAC2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(C)CC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(6-13(18)11-4-3-5-15-7-11)21-8-12(14(19)20)16-10(2)17/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVMSBXDKUOVNGKF-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.37
Rot. Bonds8

About 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid

2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid (PubChem CID 71340844) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid
PubChem CID71340844
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(C)CC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(6-13(18)11-4-3-5-15-7-11)21-8-12(14(19)20)16-10(2)17/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVMSBXDKUOVNGKF-UHFFFAOYSA-N
XLogP1.37
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 10292464
(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide
CID 161346229
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
3-amino-1-pyridin-3-ylhexan-1-one
CID 116607864
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid (CID 71340844) is 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid is CC(=O)NC(CSC(C)CC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid?
The InChIKey is VMSBXDKUOVNGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(6-13(18)11-4-3-5-15-7-11)21-8-12(14(19)20)16-10(2)17/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid?
2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 71340844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).