2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid

C22H23N3O6 — CID 6109488

IUPAC2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H23N3O6/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21(29)24-18(22(30)31)13-19(26)27/h3-12,18H,13H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,30,31)/b17-12-
InChIKeyNYGWVXFNECLBDK-ATVHPVEESA-N
MW425.44 g/mol
LogP1.57
Rot. Bonds9

About 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid

2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid (PubChem CID 6109488) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
PubChem CID6109488
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H23N3O6/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21(29)24-18(22(30)31)13-19(26)27/h3-12,18H,13H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,30,31)/b17-12-
InChIKeyNYGWVXFNECLBDK-ATVHPVEESA-N
XLogP1.57
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
N-[(Z)-3-(2-tert-butylhydrazinyl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6513226
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid (CID 6109488) is 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid?
The InChIKey is NYGWVXFNECLBDK-ATVHPVEESA-N. The full InChI is InChI=1S/C22H23N3O6/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21(29)24-18(22(30)31)13-19(26)27/h3-12,18H,13H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,30,31)/b17-12-.
What are the key properties of 2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid?
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid has a molecular weight of 425.44 g/mol, XLogP of 1.57, 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-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 6109488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).