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

C19H21NO4S2 — CID 119240605

IUPAC2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(SCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4S2/c1-24-16-5-7-17(8-6-16)26-10-9-18(21)20-15-4-2-3-14(11-15)12-25-13-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyAHWMYTQNEYPOOK-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.13
Rot. Bonds10

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

2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240605) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240605
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(SCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4S2/c1-24-16-5-7-17(8-6-16)26-10-9-18(21)20-15-4-2-3-14(11-15)12-25-13-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyAHWMYTQNEYPOOK-UHFFFAOYSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
N-[3-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33101027
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 34334963
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331739
3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid
CID 120613867
N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086503
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid (CID 119240605) is 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid is COc1ccc(SCCC(=O)Nc2cccc(CSCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is AHWMYTQNEYPOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-24-16-5-7-17(8-6-16)26-10-9-18(21)20-15-4-2-3-14(11-15)12-25-13-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 391.51 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).