2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid

C8H12N2O4S2 — CID 141083855

IUPAC2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid
SMILESNC1CSSC2(COC1=O)CC2(N)C(=O)O
InChIInChI=1S/C8H12N2O4S2/c9-4-1-15-16-7(3-14-5(4)11)2-8(7,10)6(12)13/h4H,1-3,9-10H2,(H,12,13)
InChIKeyNARSHIWTSWLTDO-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.82
Rot. Bonds1

About 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid

2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid (PubChem CID 141083855) has the molecular formula C8H12N2O4S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid.

Molecular Properties

Compound Name2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid
PubChem CID141083855
Molecular FormulaC8H12N2O4S2
Molecular Weight264.33 g/mol
Exact Mass264.02
IUPAC Name2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid
SMILESNC1CSSC2(COC1=O)CC2(N)C(=O)O
InChIInChI=1S/C8H12N2O4S2/c9-4-1-15-16-7(3-14-5(4)11)2-8(7,10)6(12)13/h4H,1-3,9-10H2,(H,12,13)
InChIKeyNARSHIWTSWLTDO-UHFFFAOYSA-N
XLogP-0.82
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid
CID 141046834
trans-(5R,10R)-5,10-diamino-1,3-dioxa-7,8-dithia-2-selenacycloundecane-4,11-dione
CID 141179999
5,10-diamino-1,3-dioxa-7,8-dithia-2-selenacycloundecane-4,11-dione
CID 14767706
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
2-amino-5-thiaspiro[2.3]hexane-2-carboxylic acid
CID 84650908
(3S)-3-aminooxolan-2-one;hydrochloride
CID 2733667
1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
CID 2829679
2-amino-4-hydroxybutanoic acid;3-aminooxolan-2-one;dihydrochloride
CID 161206494
3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
CID 11137448
(2R,3S)-2-amino-5-oxaspiro[2.5]octane-2-carboxylic acid
CID 129407585
4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
CID 138991430
(3S)-3-aminooxolan-2-one;ethane
CID 90724165

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid?
The IUPAC name of 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid (CID 141083855) is 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid.
What is the SMILES notation for 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid?
The canonical SMILES for 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid is NC1CSSC2(COC1=O)CC2(N)C(=O)O.
What is the InChIKey of 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid?
The InChIKey is NARSHIWTSWLTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S2/c9-4-1-15-16-7(3-14-5(4)11)2-8(7,10)6(12)13/h4H,1-3,9-10H2,(H,12,13).
What are the key properties of 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid?
2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of -0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid is sourced from PubChem (CID 141083855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).