3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid

C25H41NO3S2 — CID 18795635

IUPAC3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
SMILESCC(C)(C)SCCCCCCCCCCCC(=O)Nc1ccccc1SCCC(=O)O
InChIInChI=1S/C25H41NO3S2/c1-25(2,3)31-19-14-10-8-6-4-5-7-9-11-17-23(27)26-21-15-12-13-16-22(21)30-20-18-24(28)29/h12-13,15-16H,4-11,14,17-20H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNVPOPYRUHMDJSC-UHFFFAOYSA-N
MW467.74 g/mol
LogP7.62
Rot. Bonds17

About 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid

3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid (PubChem CID 18795635) has the molecular formula C25H41NO3S2 and a molecular weight of 467.74 g/mol. Its IUPAC name is 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
PubChem CID18795635
Molecular FormulaC25H41NO3S2
Molecular Weight467.74 g/mol
Exact Mass467.25
IUPAC Name3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
SMILESCC(C)(C)SCCCCCCCCCCCC(=O)Nc1ccccc1SCCC(=O)O
InChIInChI=1S/C25H41NO3S2/c1-25(2,3)31-19-14-10-8-6-4-5-7-9-11-17-23(27)26-21-15-12-13-16-22(21)30-20-18-24(28)29/h12-13,15-16H,4-11,14,17-20H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNVPOPYRUHMDJSC-UHFFFAOYSA-N
XLogP7.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.62
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
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
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide
CID 75388288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid (CID 18795635) is 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid is CC(C)(C)SCCCCCCCCCCCC(=O)Nc1ccccc1SCCC(=O)O.
What is the InChIKey of 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid?
The InChIKey is NVPOPYRUHMDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3S2/c1-25(2,3)31-19-14-10-8-6-4-5-7-9-11-17-23(27)26-21-15-12-13-16-22(21)30-20-18-24(28)29/h12-13,15-16H,4-11,14,17-20H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid?
3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid has a molecular weight of 467.74 g/mol, XLogP of 7.62, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 18795635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).