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

C19H17N3O6 — CID 21158706

IUPAC2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H17N3O6/c1-12(19(25)26)20-18(24)16(21-17(23)14-7-3-2-4-8-14)11-13-6-5-9-15(10-13)22(27)28/h2-12H,1H3,(H,20,24)(H,21,23)(H,25,26)/b16-11-
InChIKeyLFZOSZWLDFCHHV-WJDWOHSUSA-N
MW383.36 g/mol
LogP1.96
Rot. Bonds7

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

2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 21158706) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID21158706
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H17N3O6/c1-12(19(25)26)20-18(24)16(21-17(23)14-7-3-2-4-8-14)11-13-6-5-9-15(10-13)22(27)28/h2-12H,1H3,(H,20,24)(H,21,23)(H,25,26)/b16-11-
InChIKeyLFZOSZWLDFCHHV-WJDWOHSUSA-N
XLogP1.96
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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'}

Analyze 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 46498685
(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 92848532
(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 6851257
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 21158706) is 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is LFZOSZWLDFCHHV-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12(19(25)26)20-18(24)16(21-17(23)14-7-3-2-4-8-14)11-13-6-5-9-15(10-13)22(27)28/h2-12H,1H3,(H,20,24)(H,21,23)(H,25,26)/b16-11-.
What are the key properties of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 383.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 21158706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).