19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid

C29H47NO5S — CID 18796193

IUPAC19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C29H47NO5S/c31-27(30-25-19-16-17-20-26(25)36-24-18-23-29(34)35)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-28(32)33/h16-17,19-20H,1-15,18,21-24H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyKPHLILPSOVVJRP-UHFFFAOYSA-N
MW521.76 g/mol
LogP8.30
Rot. Bonds24

About 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid

19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid (PubChem CID 18796193) has the molecular formula C29H47NO5S and a molecular weight of 521.76 g/mol. Its IUPAC name is 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid.

Molecular Properties

Compound Name19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
PubChem CID18796193
Molecular FormulaC29H47NO5S
Molecular Weight521.76 g/mol
Exact Mass521.32
IUPAC Name19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C29H47NO5S/c31-27(30-25-19-16-17-20-26(25)36-24-18-23-29(34)35)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-28(32)33/h16-17,19-20H,1-15,18,21-24H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyKPHLILPSOVVJRP-UHFFFAOYSA-N
XLogP8.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 58.30
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

13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
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
2-chloro-N-[2-[3-[2-[(2-chloroacetyl)amino]phenyl]sulfanylpropylsulfanyl]phenyl]acetamide
CID 16679797
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840

Frequently Asked Questions

What is the IUPAC name of 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid?
The IUPAC name of 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid (CID 18796193) is 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid.
What is the SMILES notation for 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid?
The canonical SMILES for 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O.
What is the InChIKey of 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid?
The InChIKey is KPHLILPSOVVJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO5S/c31-27(30-25-19-16-17-20-26(25)36-24-18-23-29(34)35)21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-28(32)33/h16-17,19-20H,1-15,18,21-24H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid?
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid has a molecular weight of 521.76 g/mol, XLogP of 8.30, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid is sourced from PubChem (CID 18796193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).