3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C19H17N3O6 — CID 3095002

IUPAC3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(=Cc1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C19H17N3O6/c23-17(24)10-11-20-19(26)15(21-18(25)13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24)
InChIKeyQKTJRCNPINASRO-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.96
Rot. Bonds8

About 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid

3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 3095002) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID3095002
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(=Cc1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
InChIInChI=1S/C19H17N3O6/c23-17(24)10-11-20-19(26)15(21-18(25)13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24)
InChIKeyQKTJRCNPINASRO-UHFFFAOYSA-N
XLogP1.96
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.96
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

6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
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N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135822304
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306278
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193268
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787025
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 3095002) is 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(=Cc1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1.
What is the InChIKey of 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is QKTJRCNPINASRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c23-17(24)10-11-20-19(26)15(21-18(25)13-6-2-1-3-7-13)12-14-8-4-5-9-16(14)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24).
What are the key properties of 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 383.36 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 3095002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).