4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid

C23H37NO3S2 — CID 18795733

IUPAC4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCSCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C23H37NO3S2/c1-2-28-18-12-8-6-4-3-5-7-9-16-22(25)24-20-14-10-11-15-21(20)29-19-13-17-23(26)27/h10-11,14-15H,2-9,12-13,16-19H2,1H3,(H,24,25)(H,26,27)
InChIKeyVBEPVILLDFCASX-UHFFFAOYSA-N
MW439.69 g/mol
LogP6.85
Rot. Bonds18

About 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid

4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid (PubChem CID 18795733) has the molecular formula C23H37NO3S2 and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
PubChem CID18795733
Molecular FormulaC23H37NO3S2
Molecular Weight439.69 g/mol
Exact Mass439.22
IUPAC Name4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCSCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C23H37NO3S2/c1-2-28-18-12-8-6-4-3-5-7-9-16-22(25)24-20-14-10-11-15-21(20)29-19-13-17-23(26)27/h10-11,14-15H,2-9,12-13,16-19H2,1H3,(H,24,25)(H,26,27)
InChIKeyVBEPVILLDFCASX-UHFFFAOYSA-N
XLogP6.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
CID 18795635
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
N-(2-ethylsulfanylphenyl)but-3-enamide
CID 162691877
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
2-chloro-N-[2-[3-[2-[(2-chloroacetyl)amino]phenyl]sulfanylpropylsulfanyl]phenyl]acetamide
CID 16679797
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
7-[2-(11-ethylsulfinylundecanoylamino)-3-methylphenyl]sulfanylheptanoic acid
CID 18796123

Frequently Asked Questions

What is the IUPAC name of 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid (CID 18795733) is 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid is CCSCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O.
What is the InChIKey of 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid?
The InChIKey is VBEPVILLDFCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3S2/c1-2-28-18-12-8-6-4-3-5-7-9-16-22(25)24-20-14-10-11-15-21(20)29-19-13-17-23(26)27/h10-11,14-15H,2-9,12-13,16-19H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid?
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid has a molecular weight of 439.69 g/mol, XLogP of 6.85, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 18795733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).