3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid

C20H23NO4S — CID 119218767

IUPAC3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCOc1ccc(SCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14(20(23)24)19(15-6-4-3-5-7-15)21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11,14,19H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUMHYMRMTKAHUHP-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.76
Rot. Bonds9

About 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid

3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218767) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218767
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCOc1ccc(SCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14(20(23)24)19(15-6-4-3-5-7-15)21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11,14,19H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUMHYMRMTKAHUHP-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218913
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
CID 55729504
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
3-(4-methoxyphenyl)sulfanyl-N-[3-(1-phenylethoxy)propyl]propanamide
CID 55536116
N-(2-hydroxypropyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 78828527
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 974465

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid (CID 119218767) is 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid is COc1ccc(SCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is UMHYMRMTKAHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(20(23)24)19(15-6-4-3-5-7-15)21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11,14,19H,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid?
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).