2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid

C18H17N3O5 — CID 20513762

IUPAC2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
SMILESC/C(=C\C(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O5/c1-12(19-17(18(23)24)13-5-3-2-4-6-13)11-16(22)20-14-7-9-15(10-8-14)21(25)26/h2-11,17,19H,1H3,(H,20,22)(H,23,24)/b12-11+
InChIKeyITOMHHIUYLJMDV-VAWYXSNFSA-N
MW355.35 g/mol
LogP2.85
Rot. Bonds7

About 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid

2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid (PubChem CID 20513762) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
PubChem CID20513762
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
SMILESC/C(=C\C(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O5/c1-12(19-17(18(23)24)13-5-3-2-4-6-13)11-16(22)20-14-7-9-15(10-8-14)21(25)26/h2-11,17,19H,1H3,(H,20,22)(H,23,24)/b12-11+
InChIKeyITOMHHIUYLJMDV-VAWYXSNFSA-N
XLogP2.85
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
CID 14025295
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
2-[[2-(4-acetamidophenyl)acetyl]amino]-2-phenylacetic acid
CID 108804747
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 97001130

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid (CID 20513762) is 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid is C/C(=C\C(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The InChIKey is ITOMHHIUYLJMDV-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12(19-17(18(23)24)13-5-3-2-4-6-13)11-16(22)20-14-7-9-15(10-8-14)21(25)26/h2-11,17,19H,1H3,(H,20,22)(H,23,24)/b12-11+.
What are the key properties of 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 20513762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).