2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid

C11H19NO5S — CID 43353310

IUPAC2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-7(2)5-9(11(14)15)12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAPWDLMRQXVRTFH-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.04
Rot. Bonds5

About 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid

2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 43353310) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID43353310
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-7(2)5-9(11(14)15)12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAPWDLMRQXVRTFH-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039331
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid (CID 43353310) is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is APWDLMRQXVRTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-7(2)5-9(11(14)15)12-10(13)8-3-4-18(16,17)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid?
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 43353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).