3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

C17H14N3O8- — CID 3111059

IUPAC3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24)/p-1
InChIKeyUKYVEAGJZRGRAS-UHFFFAOYSA-M
MW388.31 g/mol
LogP0.01
Rot. Bonds8

About 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (PubChem CID 3111059) has the molecular formula C17H14N3O8- and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Name3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
PubChem CID3111059
Molecular FormulaC17H14N3O8-
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC Name3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24)/p-1
InChIKeyUKYVEAGJZRGRAS-UHFFFAOYSA-M
XLogP0.01
TPSA175.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 50.01
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

(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 46513490
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The IUPAC name of 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (CID 3111059) is 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.
What is the SMILES notation for 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The canonical SMILES for 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is O=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The InChIKey is UKYVEAGJZRGRAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O8/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24)/p-1.
What are the key properties of 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate has a molecular weight of 388.31 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 3111059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).