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

C19H21NO3S — CID 119165638

IUPAC2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCCSCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO3S/c1-2-24-13-15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyZXNJCTUVRAHTJB-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.37
Rot. Bonds8

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

2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 119165638) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID119165638
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCCSCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO3S/c1-2-24-13-15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyZXNJCTUVRAHTJB-UHFFFAOYSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid (CID 119165638) is 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid is CCSCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZXNJCTUVRAHTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-24-13-15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).