2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid

C17H25NO3S — CID 155969124

IUPAC2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid
SMILESCCc1ccc(C(CC)(NC(=O)C(C)CSC)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S/c1-5-13-7-9-14(10-8-13)17(6-2,16(20)21)18-15(19)12(3)11-22-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYHECZLLNXBLNGZ-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.05
Rot. Bonds8

About 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid

2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid (PubChem CID 155969124) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid
PubChem CID155969124
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid
SMILESCCc1ccc(C(CC)(NC(=O)C(C)CSC)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S/c1-5-13-7-9-14(10-8-13)17(6-2,16(20)21)18-15(19)12(3)11-22-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYHECZLLNXBLNGZ-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-2-(propan-2-ylamino)butanoic acid
CID 43754189
1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea
CID 15589244
(2S)-2-amino-N-[2-(4-ethylphenyl)propan-2-yl]propanamide
CID 119337733
2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
CID 120977929
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
CID 54894807
2-(4-ethylphenyl)-2-propan-2-yloxypropanoic acid
CID 114992341
2-cyclopropyl-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 115910047
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 79792554
2-amino-N-[2-(4-ethylphenyl)propan-2-yl]pentanamide
CID 119337742

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid?
The IUPAC name of 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid (CID 155969124) is 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid?
The canonical SMILES for 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid is CCc1ccc(C(CC)(NC(=O)C(C)CSC)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid?
The InChIKey is YHECZLLNXBLNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-13-7-9-14(10-8-13)17(6-2,16(20)21)18-15(19)12(3)11-22-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid?
2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid has a molecular weight of 323.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 155969124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).