5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid

C23H22N2O6 — CID 4689214

IUPAC5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C23H22N2O6/c1-12(2)20(26)24-18-7-5-14(10-16(18)22(28)29)9-15-6-8-19(17(11-15)23(30)31)25-21(27)13(3)4/h5-8,10-11H,1,3,9H2,2,4H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyAGAIXRGHZDYDMU-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.70
Rot. Bonds8

About 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid

5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid (PubChem CID 4689214) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
PubChem CID4689214
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C23H22N2O6/c1-12(2)20(26)24-18-7-5-14(10-16(18)22(28)29)9-15-6-8-19(17(11-15)23(30)31)25-21(27)13(3)4/h5-8,10-11H,1,3,9H2,2,4H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyAGAIXRGHZDYDMU-UHFFFAOYSA-N
XLogP3.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
CID 142938275
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CID 2261273
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
5-[(dimethylamino)methyl]-2-(methylamino)benzoic acid
CID 166940817
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
5-hydroxy-2-(oxaloamino)benzoic acid
CID 20651558
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid (CID 4689214) is 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid is C=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid?
The InChIKey is AGAIXRGHZDYDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-12(2)20(26)24-18-7-5-14(10-16(18)22(28)29)9-15-6-8-19(17(11-15)23(30)31)25-21(27)13(3)4/h5-8,10-11H,1,3,9H2,2,4H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid?
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 4689214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).