3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid

C12H18N2O3 — CID 116961127

IUPAC3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(NC)c1ccccc1OC
InChIInChI=1S/C12H18N2O3/c1-13-10(11(14-2)12(15)16)8-6-4-5-7-9(8)17-3/h4-7,10-11,13-14H,1-3H3,(H,15,16)
InChIKeyGELXRJZIUXBHMR-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.63
Rot. Bonds6

About 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid

3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid (PubChem CID 116961127) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
PubChem CID116961127
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(NC)c1ccccc1OC
InChIInChI=1S/C12H18N2O3/c1-13-10(11(14-2)12(15)16)8-6-4-5-7-9(8)17-3/h4-7,10-11,13-14H,1-3H3,(H,15,16)
InChIKeyGELXRJZIUXBHMR-UHFFFAOYSA-N
XLogP0.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959814
1-(2-methoxyphenyl)-N,2,3-trimethylbutan-1-amine
CID 115792789
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
CID 116959679
1-(2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954416
3-(2-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924250
2,3-bis(methylamino)-3-(2,3,4-trimethylphenyl)propanoic acid
CID 116961134
3-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953316
4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid (CID 116961127) is 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid is CNC(C(=O)O)C(NC)c1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid?
The InChIKey is GELXRJZIUXBHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13-10(11(14-2)12(15)16)8-6-4-5-7-9(8)17-3/h4-7,10-11,13-14H,1-3H3,(H,15,16).
What are the key properties of 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid?
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid is sourced from PubChem (CID 116961127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).