4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid

C22H18N2O8S — CID 175117731

IUPAC4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O8S/c25-21(23-17-8-6-16(7-9-17)22(26)27)20(14-15-4-2-1-3-5-15)32-33(30,31)19-12-10-18(11-13-19)24(28)29/h1-13,20H,14H2,(H,23,25)(H,26,27)/t20-/m1/s1
InChIKeyPLRKLFGVWGIOMD-HXUWFJFHSA-N
MW470.46 g/mol
LogP3.25
Rot. Bonds9

About 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid

4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 175117731) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
PubChem CID175117731
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O8S/c25-21(23-17-8-6-16(7-9-17)22(26)27)20(14-15-4-2-1-3-5-15)32-33(30,31)19-12-10-18(11-13-19)24(28)29/h1-13,20H,14H2,(H,23,25)(H,26,27)/t20-/m1/s1
InChIKeyPLRKLFGVWGIOMD-HXUWFJFHSA-N
XLogP3.25
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid
CID 175211653
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid
CID 18633815
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid (CID 175117731) is 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is PLRKLFGVWGIOMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N2O8S/c25-21(23-17-8-6-16(7-9-17)22(26)27)20(14-15-4-2-1-3-5-15)32-33(30,31)19-12-10-18(11-13-19)24(28)29/h1-13,20H,14H2,(H,23,25)(H,26,27)/t20-/m1/s1.
What are the key properties of 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 470.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 175117731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).