3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid

C21H31NO4S — CID 59933712

IUPAC3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
SMILESCCCCCCCCSCC(=O)Nc1c(C)ccc(CC(=O)C(=O)O)c1C
InChIInChI=1S/C21H31NO4S/c1-4-5-6-7-8-9-12-27-14-19(24)22-20-15(2)10-11-17(16(20)3)13-18(23)21(25)26/h10-11H,4-9,12-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWYCGNYVZTMUJGR-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.53
Rot. Bonds13

About 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid

3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid (PubChem CID 59933712) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
PubChem CID59933712
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
SMILESCCCCCCCCSCC(=O)Nc1c(C)ccc(CC(=O)C(=O)O)c1C
InChIInChI=1S/C21H31NO4S/c1-4-5-6-7-8-9-12-27-14-19(24)22-20-15(2)10-11-17(16(20)3)13-18(23)21(25)26/h10-11H,4-9,12-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWYCGNYVZTMUJGR-UHFFFAOYSA-N
XLogP4.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114915023
11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide
CID 21421482
N-(3-amino-2,6-dimethylphenyl)decanamide
CID 65448531
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
N-butyl-2-octylsulfanylacetamide
CID 4583267
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
2-pentylsulfanylacetohydrazide
CID 107760927
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid (CID 59933712) is 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid is CCCCCCCCSCC(=O)Nc1c(C)ccc(CC(=O)C(=O)O)c1C.
What is the InChIKey of 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid?
The InChIKey is WYCGNYVZTMUJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-4-5-6-7-8-9-12-27-14-19(24)22-20-15(2)10-11-17(16(20)3)13-18(23)21(25)26/h10-11H,4-9,12-14H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid?
3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid has a molecular weight of 393.55 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid is sourced from PubChem (CID 59933712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).