4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid

C11H14N2O6S — CID 149034564

IUPAC4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)CC(=O)N(CCC(=O)O)C1=S
InChIInChI=1S/C11H14N2O6S/c14-7-6-8(15)13(5-3-10(18)19)11(20)12(7)4-1-2-9(16)17/h1-6H2,(H,16,17)(H,18,19)
InChIKeyQGJMNNOZNCCFQF-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.33
Rot. Bonds7

About 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid

4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid (PubChem CID 149034564) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
PubChem CID149034564
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)CC(=O)N(CCC(=O)O)C1=S
InChIInChI=1S/C11H14N2O6S/c14-7-6-8(15)13(5-3-10(18)19)11(20)12(7)4-1-2-9(16)17/h1-6H2,(H,16,17)(H,18,19)
InChIKeyQGJMNNOZNCCFQF-UHFFFAOYSA-N
XLogP-0.33
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-hydroxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
CID 147847037
3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid
CID 43186534
3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
CID 147758270
5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 57107781
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
1-pentylazetidine-2,4-dione
CID 69124184
3-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 68832075
4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
CID 99719684
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
CID 43437456

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid?
The IUPAC name of 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid (CID 149034564) is 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid is O=C(O)CCCN1C(=O)CC(=O)N(CCC(=O)O)C1=S.
What is the InChIKey of 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid?
The InChIKey is QGJMNNOZNCCFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c14-7-6-8(15)13(5-3-10(18)19)11(20)12(7)4-1-2-9(16)17/h1-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid?
4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid has a molecular weight of 302.31 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid is sourced from PubChem (CID 149034564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).