(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H16N2O6S — CID 10904290

IUPAC(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H]1[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C15H16N2O6S/c1-8-12(15(20)21)17-13(19)11(14(17)24(8)22)16-10(18)7-23-9-5-3-2-4-6-9/h2-6,8,11-12,14H,7H2,1H3,(H,16,18)(H,20,21)/t8-,11+,12+,14+,24-/m0/s1
InChIKeyVFQZXSRVCUAZHJ-KGLZZUFSSA-N
MW352.37 g/mol
LogP-0.68
Rot. Bonds5

About (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10904290) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10904290
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H]1[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C15H16N2O6S/c1-8-12(15(20)21)17-13(19)11(14(17)24(8)22)16-10(18)7-23-9-5-3-2-4-6-9/h2-6,8,11-12,14H,7H2,1H3,(H,16,18)(H,20,21)/t8-,11+,12+,14+,24-/m0/s1
InChIKeyVFQZXSRVCUAZHJ-KGLZZUFSSA-N
XLogP-0.68
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R,6R,7R)-3,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67616456
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
(5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56639163
(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54723576
(6R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70638242
(6R,7R)-3-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70560009
(6S)-3-chloro-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57291600
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10904290) is (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@H]1[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2[S@]1=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VFQZXSRVCUAZHJ-KGLZZUFSSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-8-12(15(20)21)17-13(19)11(14(17)24(8)22)16-10(18)7-23-9-5-3-2-4-6-9/h2-6,8,11-12,14H,7H2,1H3,(H,16,18)(H,20,21)/t8-,11+,12+,14+,24-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10904290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).