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

C19H16BrN3O6 — CID 2908310

IUPAC2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(10-12-5-4-6-13(9-12)23(28)29)22-17(24)14-7-2-3-8-15(14)20/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyDTXXLXBSBIPEQK-UHFFFAOYSA-N
MW462.26 g/mol
LogP2.72
Rot. Bonds7

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

2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 2908310) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID2908310
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Name2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(10-12-5-4-6-13(9-12)23(28)29)22-17(24)14-7-2-3-8-15(14)20/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyDTXXLXBSBIPEQK-UHFFFAOYSA-N
XLogP2.72
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.72
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

2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
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
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496797

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 2908310) is 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is DTXXLXBSBIPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(10-12-5-4-6-13(9-12)23(28)29)22-17(24)14-7-2-3-8-15(14)20/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27).
What are the key properties of 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 462.26 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2908310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).