2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid

C20H23NO4S — CID 119240560

IUPAC2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(CCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-18-10-8-15(9-11-18)4-3-7-19(22)21-17-6-2-5-16(12-17)13-26-14-20(23)24/h2,5-6,8-12H,3-4,7,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyNLEFOTGLWQLJBL-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.97
Rot. Bonds10

About 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid

2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240560) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240560
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(CCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-18-10-8-15(9-11-18)4-3-7-19(22)21-17-6-2-5-16(12-17)13-26-14-20(23)24/h2,5-6,8-12H,3-4,7,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyNLEFOTGLWQLJBL-UHFFFAOYSA-N
XLogP3.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N-(3-hydroxyphenyl)-4-(4-methoxyphenyl)butanamide
CID 122135780
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
N-(3-bromophenyl)-4-(4-methoxyphenyl)butanamide
CID 838500
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 17222836
2-[3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351782
3-(4-methoxyphenyl)-N-[3-(methylaminomethyl)phenyl]propanamide
CID 119441047
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)propanamide
CID 2671013
methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid (CID 119240560) is 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid is COc1ccc(CCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is NLEFOTGLWQLJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-25-18-10-8-15(9-11-18)4-3-7-19(22)21-17-6-2-5-16(12-17)13-26-14-20(23)24/h2,5-6,8-12H,3-4,7,13-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 373.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).