benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H28N2O6S — CID 70356149

IUPACbenzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(CCO)C(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H28N2O6S/c1-20(2)17(18(26)28-12-14-7-5-4-6-8-14)22-15(25)11-16(22)29(20,13-24)19(27)21(3)9-10-23/h4-8,16-17,23-24H,9-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyYLZZVVGCMCNSLM-SJORKVTESA-N
MW424.52 g/mol
LogP1.25
Rot. Bonds6

About benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70356149) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70356149
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namebenzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(CCO)C(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H28N2O6S/c1-20(2)17(18(26)28-12-14-7-5-4-6-8-14)22-15(25)11-16(22)29(20,13-24)19(27)21(3)9-10-23/h4-8,16-17,23-24H,9-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyYLZZVVGCMCNSLM-SJORKVTESA-N
XLogP1.25
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355572
benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355577
benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70377664
benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355752
benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355552
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70505931
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70473420
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70356149) is benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN(CCO)C(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C.
What is the InChIKey of benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YLZZVVGCMCNSLM-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-20(2)17(18(26)28-12-14-7-5-4-6-8-14)22-15(25)11-16(22)29(20,13-24)19(27)21(3)9-10-23/h4-8,16-17,23-24H,9-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-4-[2-hydroxyethyl(methyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70356149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).