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

C12H20N2O6S — CID 43648965

IUPAC6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid
SMILESCN(C(=O)NC(=O)CCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O6S/c1-14(9-6-7-21(19,20)8-9)12(18)13-10(15)4-2-3-5-11(16)17/h9H,2-8H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyLBWBCBHSKUIKHT-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.01
Rot. Bonds6

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

6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid (PubChem CID 43648965) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid
PubChem CID43648965
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid
SMILESCN(C(=O)NC(=O)CCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O6S/c1-14(9-6-7-21(19,20)8-9)12(18)13-10(15)4-2-3-5-11(16)17/h9H,2-8H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyLBWBCBHSKUIKHT-UHFFFAOYSA-N
XLogP-0.01
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
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)-methylcarbamoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid (CID 43648965) is 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid is CN(C(=O)NC(=O)CCCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid?
The InChIKey is LBWBCBHSKUIKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-14(9-6-7-21(19,20)8-9)12(18)13-10(15)4-2-3-5-11(16)17/h9H,2-8H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid?
6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid has a molecular weight of 320.37 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 43648965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).