4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid

C21H24N2O5 — CID 166776149

IUPAC4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid
SMILESCCC=C(CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)NO
InChIInChI=1S/C21H24N2O5/c1-2-3-19(22-28)14-23(12-15-4-8-17(9-5-15)20(24)25)13-16-6-10-18(11-7-16)21(26)27/h3-11,22,28H,2,12-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyBTDAQPWDSSHATQ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.36
Rot. Bonds10

About 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid

4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid (PubChem CID 166776149) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid
PubChem CID166776149
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid
SMILESCCC=C(CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)NO
InChIInChI=1S/C21H24N2O5/c1-2-3-19(22-28)14-23(12-15-4-8-17(9-5-15)20(24)25)13-16-6-10-18(11-7-16)21(26)27/h3-11,22,28H,2,12-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyBTDAQPWDSSHATQ-UHFFFAOYSA-N
XLogP3.36
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic 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

4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid
CID 51087525
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
ethane;4-propylbenzoic acid
CID 91047964
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid (CID 166776149) is 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid is CCC=C(CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)NO.
What is the InChIKey of 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid?
The InChIKey is BTDAQPWDSSHATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-3-19(22-28)14-23(12-15-4-8-17(9-5-15)20(24)25)13-16-6-10-18(11-7-16)21(26)27/h3-11,22,28H,2,12-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid?
4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166776149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).