2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H28N2O9 — CID 70507526

IUPAC2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)C(C)C(=O)[C@@H]21
InChIInChI=1S/C23H28N2O9/c1-13-16(19(28)33-12-34-21(30)22(2,3)4)25-18(17(13)27)23(31-5,20(25)29)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,13,16,18H,11-12H2,1-5H3,(H,24,26)/t13?,16?,18-,23?/m1/s1
InChIKeyMBUSLKZPHFSFMN-GEDAIJFBSA-N
MW476.48 g/mol
LogP0.41
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70507526) has the molecular formula C23H28N2O9 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70507526
Molecular FormulaC23H28N2O9
Molecular Weight476.48 g/mol
Exact Mass476.18
IUPAC Name2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)C(C)C(=O)[C@@H]21
InChIInChI=1S/C23H28N2O9/c1-13-16(19(28)33-12-34-21(30)22(2,3)4)25-18(17(13)27)23(31-5,20(25)29)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,13,16,18H,11-12H2,1-5H3,(H,24,26)/t13?,16?,18-,23?/m1/s1
InChIKeyMBUSLKZPHFSFMN-GEDAIJFBSA-N
XLogP0.41
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712816
sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 173446116
1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70621502
2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70508951
(6S,7R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57207569
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70512309
2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20558348
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-phenoxyacetamide
CID 6381920
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88730366
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70507526) is 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)C(C)C(=O)[C@@H]21.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MBUSLKZPHFSFMN-GEDAIJFBSA-N. The full InChI is InChI=1S/C23H28N2O9/c1-13-16(19(28)33-12-34-21(30)22(2,3)4)25-18(17(13)27)23(31-5,20(25)29)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,13,16,18H,11-12H2,1-5H3,(H,24,26)/t13?,16?,18-,23?/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70507526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).