5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid

C25H19N3O10S — CID 175211653

IUPAC5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)[C@@H](Cc3ccccc3)OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C(=O)O
InChIInChI=1S/C25H19N3O10S/c29-23(26-17-6-11-20-16(13-17)14-21(24(30)31)27(20)25(32)33)22(12-15-4-2-1-3-5-15)38-39(36,37)19-9-7-18(8-10-19)28(34)35/h1-11,13-14,22H,12H2,(H,26,29)(H,30,31)(H,32,33)/t22-/m1/s1
InChIKeyMVDIRLMAYKRVKU-JOCHJYFZSA-N
MW553.51 g/mol
LogP3.73
Rot. Bonds9

About 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid

5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid (PubChem CID 175211653) has the molecular formula C25H19N3O10S and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid
PubChem CID175211653
Molecular FormulaC25H19N3O10S
Molecular Weight553.51 g/mol
Exact Mass553.08
IUPAC Name5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)[C@@H](Cc3ccccc3)OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C(=O)O
InChIInChI=1S/C25H19N3O10S/c29-23(26-17-6-11-20-16(13-17)14-21(24(30)31)27(20)25(32)33)22(12-15-4-2-1-3-5-15)38-39(36,37)19-9-7-18(8-10-19)28(34)35/h1-11,13-14,22H,12H2,(H,26,29)(H,30,31)(H,32,33)/t22-/m1/s1
InChIKeyMVDIRLMAYKRVKU-JOCHJYFZSA-N
XLogP3.73
TPSA195.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
CID 175117731
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
CID 118334859
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid?
The IUPAC name of 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid (CID 175211653) is 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid.
What is the SMILES notation for 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid?
The canonical SMILES for 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid is O=C(O)c1cc2cc(NC(=O)[C@@H](Cc3ccccc3)OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C(=O)O.
What is the InChIKey of 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid?
The InChIKey is MVDIRLMAYKRVKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19N3O10S/c29-23(26-17-6-11-20-16(13-17)14-21(24(30)31)27(20)25(32)33)22(12-15-4-2-1-3-5-15)38-39(36,37)19-9-7-18(8-10-19)28(34)35/h1-11,13-14,22H,12H2,(H,26,29)(H,30,31)(H,32,33)/t22-/m1/s1.
What are the key properties of 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid?
5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid has a molecular weight of 553.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175211653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).