3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid

C23H37NO3S — CID 22889843

IUPAC3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCSC(CC(=O)O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-28-21(18-22(25)26)23(27)24-20-15-13-14-19(2)17-20/h13-15,17,21H,3-12,16,18H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySLFGNQFGDFPEPC-UHFFFAOYSA-N
MW407.62 g/mol
LogP6.43
Rot. Bonds16

About 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid

3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid (PubChem CID 22889843) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid
PubChem CID22889843
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCSC(CC(=O)O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-28-21(18-22(25)26)23(27)24-20-15-13-14-19(2)17-20/h13-15,17,21H,3-12,16,18H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySLFGNQFGDFPEPC-UHFFFAOYSA-N
XLogP6.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 56.43
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-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid
CID 737675
2-Benzylsulfanyl-N-m-tolyl-propionamide
CID 2889447
4-(3-Ethylanilino)-4-oxobutanoic acid
CID 888006
Succinamic acid, N-(3,4-dimethylphenyl)-
CID 578337
4-Oxo-4-(p-tolylamino)butanoic acid
CID 675566
N-(O-Tolyl)succinamic acid
CID 693363
4-[(3-Methylphenyl)amino]-4-oxobutanoic acid
CID 763244
2-({2-Oxo-2-[3-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid
CID 737790
2-{[2-(3,4-Dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl}acetic acid
CID 3710434
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
Potassium 2-[2-(4-butylanilino)-2-oxoethyl]sulfanylacetate
CID 137655642
N-(3-Trifluoromethyl-phenyl)-succinamic acid
CID 306262

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid (CID 22889843) is 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid is CCCCCCCCCCCCSC(CC(=O)O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid?
The InChIKey is SLFGNQFGDFPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-28-21(18-22(25)26)23(27)24-20-15-13-14-19(2)17-20/h13-15,17,21H,3-12,16,18H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid?
3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid has a molecular weight of 407.62 g/mol, XLogP of 6.43, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 22889843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).