6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid

C11H18N2O6S — CID 43447265

IUPAC6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c14-9(3-1-2-4-10(15)16)13-11(17)12-8-5-6-20(18,19)7-8/h8H,1-7H2,(H,15,16)(H2,12,13,14,17)
InChIKeyVBQVZNJQDLTIFB-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.36
Rot. Bonds6

About 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid

6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43447265) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43447265
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c14-9(3-1-2-4-10(15)16)13-11(17)12-8-5-6-20(18,19)7-8/h8H,1-7H2,(H,15,16)(H2,12,13,14,17)
InChIKeyVBQVZNJQDLTIFB-UHFFFAOYSA-N
XLogP-0.36
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid (CID 43447265) is 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is VBQVZNJQDLTIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c14-9(3-1-2-4-10(15)16)13-11(17)12-8-5-6-20(18,19)7-8/h8H,1-7H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid?
6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 306.34 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).