2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid

C10H11NO4 — CID 141155148

IUPAC2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESNCC(C(=O)O)C(=O)c1ccc(O)cc1
InChIInChI=1S/C10H11NO4/c11-5-8(10(14)15)9(13)6-1-3-7(12)4-2-6/h1-4,8,12H,5,11H2,(H,14,15)
InChIKeyVEKGYNZQCIQHOG-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.23
Rot. Bonds4

About 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid

2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid (PubChem CID 141155148) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
PubChem CID141155148
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESNCC(C(=O)O)C(=O)c1ccc(O)cc1
InChIInChI=1S/C10H11NO4/c11-5-8(10(14)15)9(13)6-1-3-7(12)4-2-6/h1-4,8,12H,5,11H2,(H,14,15)
InChIKeyVEKGYNZQCIQHOG-UHFFFAOYSA-N
XLogP0.23
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
CID 129046788
(2S)-2-amino-1-(4-hydroxyphenyl)-3-methylbutan-1-one
CID 67900502
2-amino-1-(4-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601032
2-amino-1-(4-hydroxyphenyl)butan-1-one;hydrochloride
CID 86601556
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
4-hydroxy(11C)benzoic acid
CID 11275035
benzene-1,4-diol;carbamic acid
CID 158152403
2-hydroxy-1,2-bis(4-hydroxyphenyl)ethanone
CID 15792828
bis(benzene-1,4-diol);carbonic acid
CID 68999082
5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
CID 175238294
[(2S)-3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamic acid
CID 67569919

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid (CID 141155148) is 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid is NCC(C(=O)O)C(=O)c1ccc(O)cc1.
What is the InChIKey of 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid?
The InChIKey is VEKGYNZQCIQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c11-5-8(10(14)15)9(13)6-1-3-7(12)4-2-6/h1-4,8,12H,5,11H2,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid?
2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 141155148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).