tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C20H24N2O5S — CID 54438082

IUPACtert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C=O)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,10,13,15-16,18H,9,11H2,1-3H3,(H,21,24)/t13?,15?,16?,18-/m0/s1
InChIKeyWMDDDSRHWKQKQV-GYISRMCQSA-N
MW404.49 g/mol
LogP1.15
Rot. Bonds5

About tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54438082) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID54438082
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nametert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C=O)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,10,13,15-16,18H,9,11H2,1-3H3,(H,21,24)/t13?,15?,16?,18-/m0/s1
InChIKeyWMDDDSRHWKQKQV-GYISRMCQSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2R,3S,6S,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 93077278
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70523946
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
tert-butyl (6S)-3,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54386396
methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54467203
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
2,2,2-trichloroethyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70361012
1,1,2-trichloroethyl (6R,7R)-7-[[6-benzhydryloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70576221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54438082) is tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(C)(C)OC(=O)C1C(C=O)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is WMDDDSRHWKQKQV-GYISRMCQSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,10,13,15-16,18H,9,11H2,1-3H3,(H,21,24)/t13?,15?,16?,18-/m0/s1.
What are the key properties of tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54438082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).