4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid

C18H29NO5S2 — CID 76762473

IUPAC4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
SMILESCC(=O)C(C)CC(=O)C(CCC(=O)O)NC(=O)CCCCC1CCSS1
InChIInChI=1S/C18H29NO5S2/c1-12(13(2)20)11-16(21)15(7-8-18(23)24)19-17(22)6-4-3-5-14-9-10-25-26-14/h12,14-15H,3-11H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyHPODVVYRFVFJCD-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.23
Rot. Bonds13

About 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid

4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid (PubChem CID 76762473) has the molecular formula C18H29NO5S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid.

Molecular Properties

Compound Name4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
PubChem CID76762473
Molecular FormulaC18H29NO5S2
Molecular Weight403.57 g/mol
Exact Mass403.15
IUPAC Name4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
SMILESCC(=O)C(C)CC(=O)C(CCC(=O)O)NC(=O)CCCCC1CCSS1
InChIInChI=1S/C18H29NO5S2/c1-12(13(2)20)11-16(21)15(7-8-18(23)24)19-17(22)6-4-3-5-14-9-10-25-26-14/h12,14-15H,3-11H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyHPODVVYRFVFJCD-UHFFFAOYSA-N
XLogP3.23
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18396850
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
CID 18346210

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid?
The IUPAC name of 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid (CID 76762473) is 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid.
What is the SMILES notation for 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid?
The canonical SMILES for 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid is CC(=O)C(C)CC(=O)C(CCC(=O)O)NC(=O)CCCCC1CCSS1.
What is the InChIKey of 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid?
The InChIKey is HPODVVYRFVFJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S2/c1-12(13(2)20)11-16(21)15(7-8-18(23)24)19-17(22)6-4-3-5-14-9-10-25-26-14/h12,14-15H,3-11H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid?
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid has a molecular weight of 403.57 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid is sourced from PubChem (CID 76762473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).