2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid

C10H13NO4 — CID 107707477

IUPAC2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C)(C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C10H13NO4/c1-10(11-2,9(14)15)6-3-7(12)5-8(13)4-6/h3-5,11-13H,1-2H3,(H,14,15)
InChIKeyHYPXJMHNYYEAQI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.62
Rot. Bonds3

About 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid

2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid (PubChem CID 107707477) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid
PubChem CID107707477
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C)(C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C10H13NO4/c1-10(11-2,9(14)15)6-3-7(12)5-8(13)4-6/h3-5,11-13H,1-2H3,(H,14,15)
InChIKeyHYPXJMHNYYEAQI-UHFFFAOYSA-N
XLogP0.62
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 43753640
ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate
CID 107707487
2-(cyclohexylamino)-2-(3,5-dihydroxyphenyl)propanoic acid
CID 107707552
(2R)-2-amino-2-(3,5-dihydroxyphenyl)propanoic acid
CID 55253702
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972
2-(3,5-dihydroxyphenyl)-2-(ethylamino)propanamide
CID 107707485
2-(3,5-dihydroxyphenyl)-2-(propan-2-ylamino)propanamide
CID 107707483
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
2-acetamido-2-(3-hydroxyphenyl)propanoic acid
CID 63702146
acetic acid;benzene-1,3,5-triol
CID 53443381
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpropanoic acid
CID 107702490
2-(cyclohexylamino)-2-(3,5-dihydroxyphenyl)propanamide
CID 107707551

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid (CID 107707477) is 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid is CNC(C)(C(=O)O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid?
The InChIKey is HYPXJMHNYYEAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(11-2,9(14)15)6-3-7(12)5-8(13)4-6/h3-5,11-13H,1-2H3,(H,14,15).
What are the key properties of 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid?
2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 107707477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).