2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid

C13H19NO5 — CID 116932024

IUPAC2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
SMILESCNC(Cc1c(OC)cc(OC)cc1OC)C(=O)O
InChIInChI=1S/C13H19NO5/c1-14-10(13(15)16)7-9-11(18-3)5-8(17-2)6-12(9)19-4/h5-6,10,14H,7H2,1-4H3,(H,15,16)
InChIKeyLEYACSDZFZCWMI-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.93
Rot. Bonds7

About 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid

2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid (PubChem CID 116932024) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
PubChem CID116932024
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
SMILESCNC(Cc1c(OC)cc(OC)cc1OC)C(=O)O
InChIInChI=1S/C13H19NO5/c1-14-10(13(15)16)7-9-11(18-3)5-8(17-2)6-12(9)19-4/h5-6,10,14H,7H2,1-4H3,(H,15,16)
InChIKeyLEYACSDZFZCWMI-UHFFFAOYSA-N
XLogP0.93
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343
(2S)-4-(3,5-dimethoxyphenyl)-2-(methylamino)butanoic acid
CID 172529766
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 11370772
(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
CID 154936513
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
2-amino-2,4-dimethyl-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 151789333
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
(2R)-2-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119320832
2-amino-3-(2,4,6-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 170891817

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid (CID 116932024) is 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid is CNC(Cc1c(OC)cc(OC)cc1OC)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
The InChIKey is LEYACSDZFZCWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-10(13(15)16)7-9-11(18-3)5-8(17-2)6-12(9)19-4/h5-6,10,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid?
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 116932024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).