2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid

C20H23NO3S — CID 119233387

IUPAC2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
SMILESCCSCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO3S/c1-2-25-14-16-8-10-17(11-9-16)19(22)21-13-18(20(23)24)12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyIQWUYXLBEWTQPD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.61
Rot. Bonds9

About 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid

2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid (PubChem CID 119233387) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
PubChem CID119233387
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
SMILESCCSCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23NO3S/c1-2-25-14-16-8-10-17(11-9-16)19(22)21-13-18(20(23)24)12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyIQWUYXLBEWTQPD-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
CID 120525195
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
4-(ethylsulfanylmethyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111565953
2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120525086
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119233760
4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55898740

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid (CID 119233387) is 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid is CCSCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid?
The InChIKey is IQWUYXLBEWTQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-2-25-14-16-8-10-17(11-9-16)19(22)21-13-18(20(23)24)12-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid?
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119233387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).