2-[(4-hydroxyphenyl)methylamino]butanedioic acid

C11H13NO5 — CID 82364273

IUPAC2-[(4-hydroxyphenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)6-12-9(11(16)17)5-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyPCJKUXXFFZUQDJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.41
Rot. Bonds6

About 2-[(4-hydroxyphenyl)methylamino]butanedioic acid

2-[(4-hydroxyphenyl)methylamino]butanedioic acid (PubChem CID 82364273) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methylamino]butanedioic acid
PubChem CID82364273
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-[(4-hydroxyphenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)6-12-9(11(16)17)5-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyPCJKUXXFFZUQDJ-UHFFFAOYSA-N
XLogP0.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(4-hydroxyphenyl)methylamino]butanedioic 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

2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methylamino]butanedioic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)methylamino]butanedioic acid (CID 82364273) is 2-[(4-hydroxyphenyl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)methylamino]butanedioic acid is O=C(O)CC(NCc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxyphenyl)methylamino]butanedioic acid?
The InChIKey is PCJKUXXFFZUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)6-12-9(11(16)17)5-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-hydroxyphenyl)methylamino]butanedioic acid?
2-[(4-hydroxyphenyl)methylamino]butanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methylamino]butanedioic acid is sourced from PubChem (CID 82364273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).