(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H19N3O8S — CID 70425352

IUPAC(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C21H19N3O8S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-16(12-33(30,31)20(18)23)21(27)32-11-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16?,18?,20-/m1/s1
InChIKeyLNEBYSOXVJTSFL-OUNSHVDWSA-N
MW473.46 g/mol
LogP0.33
Rot. Bonds7

About (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70425352) has the molecular formula C21H19N3O8S and a molecular weight of 473.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70425352
Molecular FormulaC21H19N3O8S
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C21H19N3O8S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-16(12-33(30,31)20(18)23)21(27)32-11-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16?,18?,20-/m1/s1
InChIKeyLNEBYSOXVJTSFL-OUNSHVDWSA-N
XLogP0.33
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide
CID 139772229
(4-nitrophenyl)methyl (6S)-3-methylidene-7-[[2-(4-nitrophenyl)acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798033
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (6S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-(propanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798034
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70425352) is (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS(=O)(=O)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LNEBYSOXVJTSFL-OUNSHVDWSA-N. The full InChI is InChI=1S/C21H19N3O8S/c25-17(10-13-4-2-1-3-5-13)22-18-19(26)23-16(12-33(30,31)20(18)23)21(27)32-11-14-6-8-15(9-7-14)24(28)29/h1-9,16,18,20H,10-12H2,(H,22,25)/t16?,18?,20-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70425352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).