13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid

C23H35NO5S — CID 18795732

IUPAC13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C23H35NO5S/c25-21(15-8-6-4-2-1-3-5-7-9-16-22(26)27)24-19-13-10-11-14-20(19)30-18-12-17-23(28)29/h10-11,13-14H,1-9,12,15-18H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyJSCVJEFYMLVEQR-UHFFFAOYSA-N
MW437.60 g/mol
LogP5.96
Rot. Bonds18

About 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid

13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid (PubChem CID 18795732) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid.

Molecular Properties

Compound Name13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
PubChem CID18795732
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Name13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O
InChIInChI=1S/C23H35NO5S/c25-21(15-8-6-4-2-1-3-5-7-9-16-22(26)27)24-19-13-10-11-14-20(19)30-18-12-17-23(28)29/h10-11,13-14H,1-9,12,15-18H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyJSCVJEFYMLVEQR-UHFFFAOYSA-N
XLogP5.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.96
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

19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
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
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091

Frequently Asked Questions

What is the IUPAC name of 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid?
The IUPAC name of 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid (CID 18795732) is 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid.
What is the SMILES notation for 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid?
The canonical SMILES for 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid is O=C(O)CCCCCCCCCCCC(=O)Nc1ccccc1SCCCC(=O)O.
What is the InChIKey of 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid?
The InChIKey is JSCVJEFYMLVEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5S/c25-21(15-8-6-4-2-1-3-5-7-9-16-22(26)27)24-19-13-10-11-14-20(19)30-18-12-17-23(28)29/h10-11,13-14H,1-9,12,15-18H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid?
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid has a molecular weight of 437.60 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid is sourced from PubChem (CID 18795732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).