(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate

C20H19N3O7S — CID 87889537

IUPAC(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
SMILESO=C(Cc1ccccc1)NC1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1S
InChIInChI=1S/C20H19N3O7S/c24-15(10-12-4-2-1-3-5-12)21-16-17(25)22(19(16)31)18(26)20(27)30-11-13-6-8-14(9-7-13)23(28)29/h1-9,16,18-19,26,31H,10-11H2,(H,21,24)
InChIKeyPKVYEHZCNPPPOD-UHFFFAOYSA-N
MW445.45 g/mol
LogP0.78
Rot. Bonds8

About (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate (PubChem CID 87889537) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
PubChem CID87889537
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
SMILESO=C(Cc1ccccc1)NC1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1S
InChIInChI=1S/C20H19N3O7S/c24-15(10-12-4-2-1-3-5-12)21-16-17(25)22(19(16)31)18(26)20(27)30-11-13-6-8-14(9-7-13)23(28)29/h1-9,16,18-19,26,31H,10-11H2,(H,21,24)
InChIKeyPKVYEHZCNPPPOD-UHFFFAOYSA-N
XLogP0.78
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
CID 70598736
(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 (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70425352
(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
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(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 (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate (CID 87889537) is (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate is O=C(Cc1ccccc1)NC1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1S.
What is the InChIKey of (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The InChIKey is PKVYEHZCNPPPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c24-15(10-12-4-2-1-3-5-12)21-16-17(25)22(19(16)31)18(26)20(27)30-11-13-6-8-14(9-7-13)23(28)29/h1-9,16,18-19,26,31H,10-11H2,(H,21,24).
What are the key properties of (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate has a molecular weight of 445.45 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate is sourced from PubChem (CID 87889537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).