(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid

C16H15NO3 — CID 115177297

IUPAC(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1cccc2ccccc12
InChIInChI=1S/C16H15NO3/c18-15(8-9-16(19)20)17-11-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2,(H,17,18)(H,19,20)/b9-8+
InChIKeyVIXTYFINJRZFNV-CMDGGOBGSA-N
MW269.30 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid

(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid (PubChem CID 115177297) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
PubChem CID115177297
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1cccc2ccccc12
InChIInChI=1S/C16H15NO3/c18-15(8-9-16(19)20)17-11-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2,(H,17,18)(H,19,20)/b9-8+
InChIKeyVIXTYFINJRZFNV-CMDGGOBGSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid
CID 82036808
2-amino-N-(2-naphthalen-1-ylethyl)acetamide
CID 115151700
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115139376
2-hydroxy-2-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 115178963
N-(2-naphthalen-1-ylethyl)-5-sulfanylpentanamide
CID 102486340
(E)-2-acetamido-N-(2-naphthalen-1-ylethyl)-3-phenylprop-2-enamide
CID 2294598
2-chloro-N-(2-naphthalen-1-ylethyl)benzamide
CID 46434104
2-amino-3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115180118
4-(methylamino)-N-(2-naphthalen-1-ylethyl)butanamide;hydrochloride
CID 119722500
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 155112281

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid (CID 115177297) is (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCc1cccc2ccccc12.
What is the InChIKey of (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid?
The InChIKey is VIXTYFINJRZFNV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15(8-9-16(19)20)17-11-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid?
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).