2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

C15H22N2O3S — CID 108891031

IUPAC2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11-3-5-12(6-4-11)7-9-16-15(20)17-13(14(18)19)8-10-21-2/h3-6,13H,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAPUXRNZTUUANAH-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.04
Rot. Bonds8

About 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108891031) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108891031
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11-3-5-12(6-4-11)7-9-16-15(20)17-13(14(18)19)8-10-21-2/h3-6,13H,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAPUXRNZTUUANAH-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106420767
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
CID 71459519
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
1-benzhydryl-3-[2-(4-methylphenyl)ethyl]urea
CID 108867607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 108891031) is 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is APUXRNZTUUANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-3-5-12(6-4-11)7-9-16-15(20)17-13(14(18)19)8-10-21-2/h3-6,13H,7-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108891031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).