3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid

C12H15NO5 — CID 84750142

IUPAC3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO5/c1-13(7-6-10(15)16)11(12(17)18)8-2-4-9(14)5-3-8/h2-5,11,14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZRVSGEOZFCQRHB-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.92
Rot. Bonds6

About 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid

3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid (PubChem CID 84750142) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
PubChem CID84750142
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO5/c1-13(7-6-10(15)16)11(12(17)18)8-2-4-9(14)5-3-8/h2-5,11,14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZRVSGEOZFCQRHB-UHFFFAOYSA-N
XLogP0.92
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
3-[[carboxy(1H-pyrrol-2-yl)methyl]-methylamino]propanoic acid
CID 84748122
2-[carboxymethyl(methyl)amino]-2-(4-propan-2-ylphenyl)acetic acid
CID 84748660
2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid
CID 22818402
3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid
CID 126650108
2-(4-tert-butylphenyl)-2-[carboxymethyl(methyl)amino]acetic acid
CID 84749156
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-phenylacetic acid
CID 79387422
2-(4-hydroxy-N-methylanilino)-2-phenylacetic acid
CID 20993991
3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
3-[1-(4-ethylphenyl)propyl-methylamino]propanoic acid
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CID 65062958

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid (CID 84750142) is 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid?
The InChIKey is ZRVSGEOZFCQRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-13(7-6-10(15)16)11(12(17)18)8-2-4-9(14)5-3-8/h2-5,11,14H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid?
3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid is sourced from PubChem (CID 84750142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).