2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid

C20H23NO4S — CID 119240908

IUPAC2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(CCOc1ccccc1)C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C20H23NO4S/c1-15(10-11-25-18-8-3-2-4-9-18)20(24)21-17-7-5-6-16(12-17)13-26-14-19(22)23/h2-9,12,15H,10-11,13-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyIKJQSMTXFXNSHQ-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.05
Rot. Bonds10

About 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240908) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240908
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(CCOc1ccccc1)C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C20H23NO4S/c1-15(10-11-25-18-8-3-2-4-9-18)20(24)21-17-7-5-6-16(12-17)13-26-14-19(22)23/h2-9,12,15H,10-11,13-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyIKJQSMTXFXNSHQ-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240910
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
CID 120526257
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
N-[3-(2-aminoethoxy)phenyl]-2-methylpentanamide
CID 43369471
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methyl-5-phenylpentanamide
CID 166200337
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240908) is 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid is CC(CCOc1ccccc1)C(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is IKJQSMTXFXNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15(10-11-25-18-8-3-2-4-9-18)20(24)21-17-7-5-6-16(12-17)13-26-14-19(22)23/h2-9,12,15H,10-11,13-14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 373.47 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).