(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate

C19H19N3O6S — CID 139675460

IUPAC(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate
SMILESN[C@@H]1C(=O)N(CO)[C@@H]1SC(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19N3O6S/c20-15-17(24)21(11-23)18(15)29-16(13-4-2-1-3-5-13)19(25)28-10-12-6-8-14(9-7-12)22(26)27/h1-9,15-16,18,23H,10-11,20H2/t15-,16?,18-/m1/s1
InChIKeyILGCJEIONGOCQI-IFJNFQAOSA-N
MW417.44 g/mol
LogP1.56
Rot. Bonds8

About (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate

(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate (PubChem CID 139675460) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate
PubChem CID139675460
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate
SMILESN[C@@H]1C(=O)N(CO)[C@@H]1SC(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19N3O6S/c20-15-17(24)21(11-23)18(15)29-16(13-4-2-1-3-5-13)19(25)28-10-12-6-8-14(9-7-12)22(26)27/h1-9,15-16,18,23H,10-11,20H2/t15-,16?,18-/m1/s1
InChIKeyILGCJEIONGOCQI-IFJNFQAOSA-N
XLogP1.56
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

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CID 10432242
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bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
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(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
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benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
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CID 51905805
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CID 8845464

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate (CID 139675460) is (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate is N[C@@H]1C(=O)N(CO)[C@@H]1SC(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate?
The InChIKey is ILGCJEIONGOCQI-IFJNFQAOSA-N. The full InChI is InChI=1S/C19H19N3O6S/c20-15-17(24)21(11-23)18(15)29-16(13-4-2-1-3-5-13)19(25)28-10-12-6-8-14(9-7-12)22(26)27/h1-9,15-16,18,23H,10-11,20H2/t15-,16?,18-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate?
(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate has a molecular weight of 417.44 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate is sourced from PubChem (CID 139675460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).