2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid

C20H23NO4S — CID 119233672

IUPAC2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCOc1ccc(SC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14(26-18-10-8-17(25-2)9-11-18)19(22)21-13-16(20(23)24)12-15-6-4-3-5-7-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZBUGKJSVWRZOOQ-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.24
Rot. Bonds9

About 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid

2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 119233672) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
PubChem CID119233672
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCOc1ccc(SC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14(26-18-10-8-17(25-2)9-11-18)19(22)21-13-16(20(23)24)12-15-6-4-3-5-7-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZBUGKJSVWRZOOQ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 51546952
N-(2-amino-2-phenylethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119527437
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94013079
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]propanamide
CID 92675964
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid (CID 119233672) is 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid is COc1ccc(SC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is ZBUGKJSVWRZOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(26-18-10-8-17(25-2)9-11-18)19(22)21-13-16(20(23)24)12-15-6-4-3-5-7-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 119233672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).