4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid

C19H21NO3S — CID 108766780

IUPAC4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO3S/c1-2-24-13-12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyDREXQEDDEFBNJK-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.68
Rot. Bonds8

About 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid

4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid (PubChem CID 108766780) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
PubChem CID108766780
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO3S/c1-2-24-13-12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyDREXQEDDEFBNJK-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 108744572
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid
CID 108744500
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766812
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid (CID 108766780) is 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid is CCSCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid?
The InChIKey is DREXQEDDEFBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-24-13-12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)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 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid?
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 108766780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).