2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C10H13N3O5S — CID 107768367

IUPAC2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SCC(NC(C)=O)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c1-5(14)13-6(10(16)17)3-19-9-7(18-2)8(15)11-4-12-9/h4,6H,3H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15)
InChIKeyALMLKTNAKBEYKX-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.54
Rot. Bonds6

About 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107768367) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107768367
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCOc1c(SCC(NC(C)=O)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c1-5(14)13-6(10(16)17)3-19-9-7(18-2)8(15)11-4-12-9/h4,6H,3H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15)
InChIKeyALMLKTNAKBEYKX-UHFFFAOYSA-N
XLogP-0.54
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107775172
2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
CID 107768374
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123268330
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
CID 107775365
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107768367) is 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is COc1c(SCC(NC(C)=O)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is ALMLKTNAKBEYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-5(14)13-6(10(16)17)3-19-9-7(18-2)8(15)11-4-12-9/h4,6H,3H2,1-2H3,(H,13,14)(H,16,17)(H,11,12,15).
What are the key properties of 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 287.30 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).