2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate

C10H18NO4S- — CID 3744405

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)/p-1
InChIKeyTVGAJMRKHDUNPB-UHFFFAOYSA-M
MW248.32 g/mol
LogP-1.07
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate

2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate (PubChem CID 3744405) has the molecular formula C10H18NO4S- and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate
PubChem CID3744405
Molecular FormulaC10H18NO4S-
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)/p-1
InChIKeyTVGAJMRKHDUNPB-UHFFFAOYSA-M
XLogP-1.07
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate (CID 3744405) is 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate is CC(C)CC(NC1CCS(=O)(=O)C1)C(=O)[O-].
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate?
The InChIKey is TVGAJMRKHDUNPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate?
2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate has a molecular weight of 248.32 g/mol, XLogP of -1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 3744405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).