2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

C15H14N2O8S — CID 121246856

IUPAC2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3
InChIInChI=1S/C15H14N2O8S/c1-26(23,24)8-3-2-7-11-13(8)25-5-4-17(11)15(22)10(12(7)20)14(21)16-6-9(18)19/h2-3,20H,4-6H2,1H3,(H,16,21)(H,18,19)
InChIKeyOSMQINWTAVSUOH-UHFFFAOYSA-N
MW382.35 g/mol
LogP-0.68
Rot. Bonds4

About 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid

2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (PubChem CID 121246856) has the molecular formula C15H14N2O8S and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
PubChem CID121246856
Molecular FormulaC15H14N2O8S
Molecular Weight382.35 g/mol
Exact Mass382.05
IUPAC Name2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3
InChIInChI=1S/C15H14N2O8S/c1-26(23,24)8-3-2-7-11-13(8)25-5-4-17(11)15(22)10(12(7)20)14(21)16-6-9(18)19/h2-3,20H,4-6H2,1H3,(H,16,21)(H,18,19)
InChIKeyOSMQINWTAVSUOH-UHFFFAOYSA-N
XLogP-0.68
TPSA152.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[(10-hydroxy-6-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
CID 140806589
2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
CID 140806580
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246869
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[(4-hydroxy-1-methyl-2-oxo-7-thiophen-3-ylquinoline-3-carbonyl)amino]acetic acid
CID 59340126
2-[[6-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246779
2-[(7-cyano-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]acetic acid
CID 121246781
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054
6-(carboxymethylcarbamoyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 54741065
9-hydroxy-N-(3-morpholin-4-ylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676009
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297367

Frequently Asked Questions

What is the IUPAC name of 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid (CID 121246856) is 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is CS(=O)(=O)c1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n3c2c1OCC3.
What is the InChIKey of 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
The InChIKey is OSMQINWTAVSUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O8S/c1-26(23,24)8-3-2-7-11-13(8)25-5-4-17(11)15(22)10(12(7)20)14(21)16-6-9(18)19/h2-3,20H,4-6H2,1H3,(H,16,21)(H,18,19).
What are the key properties of 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid?
2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid has a molecular weight of 382.35 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-hydroxy-6-methylsulfonyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid is sourced from PubChem (CID 121246856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).