benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate

C21H24N2O5S — CID 174678896

IUPACbenzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-15(24)17-9-6-11-23(20(17)26)13-19(25)22-18(10-12-29-2)21(27)28-14-16-7-4-3-5-8-16/h3-9,11,18H,10,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyRJBGSKFMAJPZKK-GOSISDBHSA-N
MW416.50 g/mol
LogP2.03
Rot. Bonds10

About benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate

benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 174678896) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID174678896
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namebenzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-15(24)17-9-6-11-23(20(17)26)13-19(25)22-18(10-12-29-2)21(27)28-14-16-7-4-3-5-8-16/h3-9,11,18H,10,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyRJBGSKFMAJPZKK-GOSISDBHSA-N
XLogP2.03
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate (CID 174678896) is benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RJBGSKFMAJPZKK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(24)17-9-6-11-23(20(17)26)13-19(25)22-18(10-12-29-2)21(27)28-14-16-7-4-3-5-8-16/h3-9,11,18H,10,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate?
benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 416.50 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 174678896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).