5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid

C20H25NO7S2 — CID 58218984

IUPAC5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid
SMILESO=C(Cc1ccc(O)c(C(=O)O)c1)CC(NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C20H25NO7S2/c22-13(9-12-5-6-17(23)15(10-12)19(25)26)11-16(20(27)28)21-18(24)4-2-1-3-14-7-8-29-30-14/h5-6,10,14,16,23H,1-4,7-9,11H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyWLFHWWDIPQRQPH-UHFFFAOYSA-N
MW455.55 g/mol
LogP2.88
Rot. Bonds12

About 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid

5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid (PubChem CID 58218984) has the molecular formula C20H25NO7S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid
PubChem CID58218984
Molecular FormulaC20H25NO7S2
Molecular Weight455.55 g/mol
Exact Mass455.11
IUPAC Name5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid
SMILESO=C(Cc1ccc(O)c(C(=O)O)c1)CC(NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C20H25NO7S2/c22-13(9-12-5-6-17(23)15(10-12)19(25)26)11-16(20(27)28)21-18(24)4-2-1-3-14-7-8-29-30-14/h5-6,10,14,16,23H,1-4,7-9,11H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyWLFHWWDIPQRQPH-UHFFFAOYSA-N
XLogP2.88
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid (CID 58218984) is 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid is O=C(Cc1ccc(O)c(C(=O)O)c1)CC(NC(=O)CCCCC1CCSS1)C(=O)O.
What is the InChIKey of 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid?
The InChIKey is WLFHWWDIPQRQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7S2/c22-13(9-12-5-6-17(23)15(10-12)19(25)26)11-16(20(27)28)21-18(24)4-2-1-3-14-7-8-29-30-14/h5-6,10,14,16,23H,1-4,7-9,11H2,(H,21,24)(H,25,26)(H,27,28).
What are the key properties of 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid?
5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid has a molecular weight of 455.55 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 58218984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).