2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid

C14H19NO4S — CID 166317775

IUPAC2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCCSc1ccc(CC(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-2-20-11-5-3-10(4-6-11)9-13(17)15-12(7-8-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIWFRRSMUJJWDRC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.29
Rot. Bonds8

About 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid

2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 166317775) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID166317775
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCCSc1ccc(CC(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-2-20-11-5-3-10(4-6-11)9-13(17)15-12(7-8-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIWFRRSMUJJWDRC-UHFFFAOYSA-N
XLogP1.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 123752589
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid (CID 166317775) is 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid is CCSc1ccc(CC(=O)NC(CCO)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is IWFRRSMUJJWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-20-11-5-3-10(4-6-11)9-13(17)15-12(7-8-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid?
2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 166317775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).