3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid

C12H17NO5 — CID 45359257

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h5-6,8,13-14H,4H2,1-3H3,(H,15,16)
InChIKeyNJHRPZUBCWWEBC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.62
Rot. Bonds6

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid

3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid (PubChem CID 45359257) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
PubChem CID45359257
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h5-6,8,13-14H,4H2,1-3H3,(H,15,16)
InChIKeyNJHRPZUBCWWEBC-UHFFFAOYSA-N
XLogP0.62
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
CID 154936513
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
3-ethoxy-4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
CID 140767261

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid (CID 45359257) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid is CNC(Cc1cc(OC)c(O)c(OC)c1)C(=O)O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid?
The InChIKey is NJHRPZUBCWWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h5-6,8,13-14H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid?
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 45359257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).