(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C16H16N2O7S2 — CID 88733862

IUPAC(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C16H16N2O7S2/c1-8-10(16(21)22)7-18-14(20)11(15(18)26-8)17-13(19)12(27(23,24)25)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,17,19)(H,21,22)(H,23,24,25)/t8?,11?,12?,15-/m1/s1
InChIKeyYHJWTNSMNYOQOP-PUPLRSCJSA-N
MW412.45 g/mol
LogP0.37
Rot. Bonds5

About (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 88733862) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID88733862
Molecular FormulaC16H16N2O7S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C16H16N2O7S2/c1-8-10(16(21)22)7-18-14(20)11(15(18)26-8)17-13(19)12(27(23,24)25)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,17,19)(H,21,22)(H,23,24,25)/t8?,11?,12?,15-/m1/s1
InChIKeyYHJWTNSMNYOQOP-PUPLRSCJSA-N
XLogP0.37
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6R)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70528336
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 59317640
(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70527401
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54390941
2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
CID 23317260
(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 70636527
(6S,7R)-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-3-[(pyridine-4-carbonylamino)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22815612
(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54155435
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 173438271
(6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88759408

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 88733862) is (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC1S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is YHJWTNSMNYOQOP-PUPLRSCJSA-N. The full InChI is InChI=1S/C16H16N2O7S2/c1-8-10(16(21)22)7-18-14(20)11(15(18)26-8)17-13(19)12(27(23,24)25)9-5-3-2-4-6-9/h2-8,11-12,15H,1H3,(H,17,19)(H,21,22)(H,23,24,25)/t8?,11?,12?,15-/m1/s1.
What are the key properties of (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 88733862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).