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

C11H21NO4S — CID 43839832

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC1CCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C11H21NO4S/c1-4-8(2)10(11(13)16-3)12-9-5-6-17(14,15)7-9/h8-10,12H,4-7H2,1-3H3
InChIKeySLOMBXUNJCKVJU-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.35
Rot. Bonds5

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

methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate (PubChem CID 43839832) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
PubChem CID43839832
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC1CCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C11H21NO4S/c1-4-8(2)10(11(13)16-3)12-9-5-6-17(14,15)7-9/h8-10,12H,4-7H2,1-3H3
InChIKeySLOMBXUNJCKVJU-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
methyl 2-[(3,5-dimethylcyclohexyl)amino]-3-methylpentanoate
CID 64753370
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethylpropanamide
CID 43085824
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
methyl 2-[(3-cyclopropylcyclohexyl)amino]-3-methylpentanoate
CID 64593904
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyethyl)propanamide
CID 43086730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate (CID 43839832) is methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate is CCC(C)C(NC1CCS(=O)(=O)C1)C(=O)OC.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate?
The InChIKey is SLOMBXUNJCKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-8(2)10(11(13)16-3)12-9-5-6-17(14,15)7-9/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate?
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate has a molecular weight of 263.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate is sourced from PubChem (CID 43839832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).