2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid

C16H23NO3S — CID 43091814

IUPAC2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(CCC(=O)NC(CCSC)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S/c1-3-12-4-6-13(7-5-12)8-9-15(18)17-14(16(19)20)10-11-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXPMJKKIQYJVOLX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.50
Rot. Bonds9

About 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid

2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43091814) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID43091814
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(CCC(=O)NC(CCSC)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S/c1-3-12-4-6-13(7-5-12)8-9-15(18)17-14(16(19)20)10-11-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXPMJKKIQYJVOLX-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(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
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
CID 170846631
CID 170846631
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 43091814) is 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid is CCc1ccc(CCC(=O)NC(CCSC)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XPMJKKIQYJVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-12-4-6-13(7-5-12)8-9-15(18)17-14(16(19)20)10-11-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43091814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).