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

C25H21N3O6 — CID 20834567

IUPAC2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(19-11-5-2-6-12-19)26-21(16-18-10-7-13-20(14-18)28(33)34)24(30)27-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,26,29)(H,27,30)(H,31,32)/b21-16-
InChIKeyDBMVHOIRWKBMNQ-PGMHBOJBSA-N
MW459.46 g/mol
LogP3.18
Rot. Bonds9

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

2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 20834567) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID20834567
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(19-11-5-2-6-12-19)26-21(16-18-10-7-13-20(14-18)28(33)34)24(30)27-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,26,29)(H,27,30)(H,31,32)/b21-16-
InChIKeyDBMVHOIRWKBMNQ-PGMHBOJBSA-N
XLogP3.18
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.18
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-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 20834567) is 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DBMVHOIRWKBMNQ-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-23(19-11-5-2-6-12-19)26-21(16-18-10-7-13-20(14-18)28(33)34)24(30)27-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,26,29)(H,27,30)(H,31,32)/b21-16-.
What are the key properties of 2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 459.46 g/mol, XLogP of 3.18, 9 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]-3-phenylpropanoic acid is sourced from PubChem (CID 20834567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).