2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid

C15H20N2O4S — CID 120526461

IUPAC2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H20N2O4S/c1-16-15(21)12-4-2-3-11(9-12)5-6-13(18)17-7-8-22-10-14(19)20/h2-4,9H,5-8,10H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyHKLKJMWYQDRBFE-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.91
Rot. Bonds9

About 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 120526461) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
PubChem CID120526461
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H20N2O4S/c1-16-15(21)12-4-2-3-11(9-12)5-6-13(18)17-7-8-22-10-14(19)20/h2-4,9H,5-8,10H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyHKLKJMWYQDRBFE-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
CID 120528991
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
3-[2-[3-(2-aminophenyl)propanoylamino]ethyl]-N-methylbenzamide;hydrochloride
CID 120611139
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512710
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
CID 120538700
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
CID 103800925
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid (CID 120526461) is 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid is CNC(=O)c1cccc(CCC(=O)NCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is HKLKJMWYQDRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-16-15(21)12-4-2-3-11(9-12)5-6-13(18)17-7-8-22-10-14(19)20/h2-4,9H,5-8,10H2,1H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).