2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid

C19H21NO5S — CID 119231456

IUPAC2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
SMILESCOc1ccc(SCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C19H21NO5S/c1-13-11-15(25-12-19(22)23)5-8-17(13)20-18(21)9-10-26-16-6-3-14(24-2)4-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGHJHHEOPZSRORJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.59
Rot. Bonds9

About 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid

2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid (PubChem CID 119231456) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
PubChem CID119231456
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
SMILESCOc1ccc(SCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C19H21NO5S/c1-13-11-15(25-12-19(22)23)5-8-17(13)20-18(21)9-10-26-16-6-3-14(24-2)4-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGHJHHEOPZSRORJ-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
3-(4-methoxyphenyl)sulfanyl-N-(5-methyl-2-phenylphenyl)propanamide
CID 166336071
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
2-[3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]phenoxy]acetic acid
CID 119231317
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid (CID 119231456) is 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid is COc1ccc(SCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid?
The InChIKey is GHJHHEOPZSRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-11-15(25-12-19(22)23)5-8-17(13)20-18(21)9-10-26-16-6-3-14(24-2)4-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid?
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid has a molecular weight of 375.45 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).