(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C18H23N3O4S — CID 124846562

IUPAC(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCc1ccc2c(c1)nc(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C18H23N3O4S/c1-11-17(23)21(2)15-6-4-12(10-14(15)19-11)5-7-16(22)20-13(18(24)25)8-9-26-3/h4,6,10,13H,5,7-9H2,1-3H3,(H,20,22)(H,24,25)/t13-/m1/s1
InChIKeyIYRQWSMZTMJYIJ-CYBMUJFWSA-N
MW377.47 g/mol
LogP1.50
Rot. Bonds8

About (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 124846562) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID124846562
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCc1ccc2c(c1)nc(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C18H23N3O4S/c1-11-17(23)21(2)15-6-4-12(10-14(15)19-11)5-7-16(22)20-13(18(24)25)8-9-26-3/h4,6,10,13H,5,7-9H2,1-3H3,(H,20,22)(H,24,25)/t13-/m1/s1
InChIKeyIYRQWSMZTMJYIJ-CYBMUJFWSA-N
XLogP1.50
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 124661124
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
1,3-dimethyl-2-oxo-N-[(2S)-4-phenylbutan-2-yl]quinoxaline-6-carboxamide
CID 95065728
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 124846562) is (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CCc1ccc2c(c1)nc(C)c(=O)n2C)C(=O)O.
What is the InChIKey of (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IYRQWSMZTMJYIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11-17(23)21(2)15-6-4-12(10-14(15)19-11)5-7-16(22)20-13(18(24)25)8-9-26-3/h4,6,10,13H,5,7-9H2,1-3H3,(H,20,22)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 377.47 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124846562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).