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

C20H23NO4S — CID 120700815

IUPAC3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(SCCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-20(19(23)24,15-6-4-3-5-7-15)14-21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXETAJNMHUMFEPU-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.34
Rot. Bonds9

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

3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120700815) 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-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
PubChem CID120700815
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(SCCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-20(19(23)24,15-6-4-3-5-7-15)14-21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXETAJNMHUMFEPU-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701155
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
N-(2-hydroxypropyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 78828527
3-[(4-methoxy-2-methylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701614
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-(4-methoxyphenyl)sulfanyl-N-[3-(1-phenylethoxy)propyl]propanamide
CID 55536116
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700980
N-(1-amino-2-methylpropan-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119521442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid (CID 120700815) is 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid is COc1ccc(SCCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is XETAJNMHUMFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(19(23)24,15-6-4-3-5-7-15)14-21-18(22)12-13-26-17-10-8-16(25-2)9-11-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid?
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.34, 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-2-phenylpropanoic acid is sourced from PubChem (CID 120700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).