3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid

C13H18N2O3S — CID 115340942

IUPAC3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
SMILESCSCCNC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-19-9-8-14-13(18)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQYNCCDZTKSBYLG-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.19
Rot. Bonds7

About 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid

3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 115340942) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
PubChem CID115340942
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
SMILESCSCCNC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-19-9-8-14-13(18)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQYNCCDZTKSBYLG-UHFFFAOYSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340854
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
3-[4-(butylcarbamoylamino)phenyl]propanamide
CID 91054834
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid (CID 115340942) is 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid is CSCCNC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is QYNCCDZTKSBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19-9-8-14-13(18)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid?
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115340942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).