2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid

C15H21NO3S — CID 120526672

IUPAC2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-11-7-12(2)9-13(8-11)3-4-14(17)16-5-6-20-10-15(18)19/h7-9H,3-6,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOLSBFYNPFXIXCU-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.17
Rot. Bonds8

About 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 120526672) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID120526672
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-11-7-12(2)9-13(8-11)3-4-14(17)16-5-6-20-10-15(18)19/h7-9H,3-6,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOLSBFYNPFXIXCU-UHFFFAOYSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.17
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

2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
CID 120526468
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241694
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
CID 103800925
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241610
2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 99696500
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
2-[2-[[2-(3,4-difluorophenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 120526546

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid (CID 120526672) is 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid is Cc1cc(C)cc(CCC(=O)NCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is OLSBFYNPFXIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-7-12(2)9-13(8-11)3-4-14(17)16-5-6-20-10-15(18)19/h7-9H,3-6,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).