2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C26H24N2O6 — CID 11282594

IUPAC2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1O
InChIInChI=1S/C26H24N2O6/c1-34-23-13-12-18(16-22(23)29)15-20(27-24(30)19-10-6-3-7-11-19)25(31)28-21(26(32)33)14-17-8-4-2-5-9-17/h2-13,15-16,21,29H,14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b20-15-
InChIKeyHFULWFWZVQBILT-HKWRFOASSA-N
MW460.49 g/mol
LogP2.98
Rot. Bonds9

About 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 11282594) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID11282594
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1O
InChIInChI=1S/C26H24N2O6/c1-34-23-13-12-18(16-22(23)29)15-20(27-24(30)19-10-6-3-7-11-19)25(31)28-21(26(32)33)14-17-8-4-2-5-9-17/h2-13,15-16,21,29H,14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b20-15-
InChIKeyHFULWFWZVQBILT-HKWRFOASSA-N
XLogP2.98
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 42559145
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 11282594) is 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1O.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HFULWFWZVQBILT-HKWRFOASSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-34-23-13-12-18(16-22(23)29)15-20(27-24(30)19-10-6-3-7-11-19)25(31)28-21(26(32)33)14-17-8-4-2-5-9-17/h2-13,15-16,21,29H,14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b20-15-.
What are the key properties of 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11282594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).