(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H17NO6S2 — CID 88732544

IUPAC(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H17NO6S2/c1-18(2)14(17(21)22)19-15(20)13(16(19)26-18)25-27(23,24)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13-14,16H,1-2H3,(H,21,22)/t13-,14+,16-/m1/s1
InChIKeyOBVFONIRYQILSS-IJEWVQPXSA-N
MW407.47 g/mol
LogP2.06
Rot. Bonds4

About (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88732544) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88732544
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H17NO6S2/c1-18(2)14(17(21)22)19-15(20)13(16(19)26-18)25-27(23,24)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13-14,16H,1-2H3,(H,21,22)/t13-,14+,16-/m1/s1
InChIKeyOBVFONIRYQILSS-IJEWVQPXSA-N
XLogP2.06
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732508
(2S,5R,6R)-6-(4-bromophenyl)sulfonyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 15572054
disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13470842
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-naphthalen-2-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347779
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 101108706

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88732544) is (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](OS(=O)(=O)c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OBVFONIRYQILSS-IJEWVQPXSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-18(2)14(17(21)22)19-15(20)13(16(19)26-18)25-27(23,24)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13-14,16H,1-2H3,(H,21,22)/t13-,14+,16-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-naphthalen-2-ylsulfonyloxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88732544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).