2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid

C18H17N3O4 — CID 84552256

IUPAC2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
SMILESNc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O4/c19-14-6-1-12(2-7-14)3-10-16(22)21-15-8-4-13(5-9-15)18(25)20-11-17(23)24/h1-10H,11,19H2,(H,20,25)(H,21,22)(H,23,24)/b10-3+
InChIKeySIZHVBPZCHZGNU-XCVCLJGOSA-N
MW339.35 g/mol
LogP1.74
Rot. Bonds6

About 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid

2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid (PubChem CID 84552256) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
PubChem CID84552256
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
SMILESNc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O4/c19-14-6-1-12(2-7-14)3-10-16(22)21-15-8-4-13(5-9-15)18(25)20-11-17(23)24/h1-10H,11,19H2,(H,20,25)(H,21,22)(H,23,24)/b10-3+
InChIKeySIZHVBPZCHZGNU-XCVCLJGOSA-N
XLogP1.74
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylbenzamide
CID 17234449
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid (CID 84552256) is 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid is Nc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
The InChIKey is SIZHVBPZCHZGNU-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H17N3O4/c19-14-6-1-12(2-7-14)3-10-16(22)21-15-8-4-13(5-9-15)18(25)20-11-17(23)24/h1-10H,11,19H2,(H,20,25)(H,21,22)(H,23,24)/b10-3+.
What are the key properties of 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 84552256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).