3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid

C13H13NO5 — CID 82335616

IUPAC3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid
SMILESC/C(=C\C(=O)Nc1cc(C(=O)O)ccc1C)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7-3-4-9(13(18)19)6-10(7)14-11(15)5-8(2)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b8-5+
InChIKeyUYFXGSKZERPOIY-VMPITWQZSA-N
MW263.25 g/mol
LogP1.66
Rot. Bonds4

About 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid

3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid (PubChem CID 82335616) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid
PubChem CID82335616
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid
SMILESC/C(=C\C(=O)Nc1cc(C(=O)O)ccc1C)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7-3-4-9(13(18)19)6-10(7)14-11(15)5-8(2)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b8-5+
InChIKeyUYFXGSKZERPOIY-VMPITWQZSA-N
XLogP1.66
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic 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

3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
3-(but-2-ynoylamino)-4-methylbenzoic acid
CID 107986394
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
(E)-4-(2,5-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
CID 82335576
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid (CID 82335616) is 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid is C/C(=C\C(=O)Nc1cc(C(=O)O)ccc1C)C(=O)O.
What is the InChIKey of 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid?
The InChIKey is UYFXGSKZERPOIY-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-3-4-9(13(18)19)6-10(7)14-11(15)5-8(2)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b8-5+.
What are the key properties of 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid?
3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 82335616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).