(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate

C19H16N3O6- — CID 7241531

IUPAC(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
SMILESC[C@@H](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)/p-1/b16-11+/t12-/m1/s1
InChIKeyLFZOSZWLDFCHHV-PILJQMSFSA-M
MW382.35 g/mol
LogP0.62
Rot. Bonds7

About (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate

(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7241531) has the molecular formula C19H16N3O6- and a molecular weight of 382.35 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
PubChem CID7241531
Molecular FormulaC19H16N3O6-
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
SMILESC[C@@H](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)/p-1/b16-11+/t12-/m1/s1
InChIKeyLFZOSZWLDFCHHV-PILJQMSFSA-M
XLogP0.62
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2279846
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
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate (CID 7241531) is (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate is C[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is LFZOSZWLDFCHHV-PILJQMSFSA-M. 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)/p-1/b16-11+/t12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate?
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 382.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7241531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).