3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid

C14H21NO5 — CID 64528349

IUPAC3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N(C)C)c(OC)c1OC
InChIInChI=1S/C14H21NO5/c1-15(2)10(8-12(16)17)9-6-7-11(18-3)14(20-5)13(9)19-4/h6-7,10H,8H2,1-5H3,(H,16,17)
InChIKeyXSZISMAFRYMQNL-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.79
Rot. Bonds7

About 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid

3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid (PubChem CID 64528349) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
PubChem CID64528349
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N(C)C)c(OC)c1OC
InChIInChI=1S/C14H21NO5/c1-15(2)10(8-12(16)17)9-6-7-11(18-3)14(20-5)13(9)19-4/h6-7,10H,8H2,1-5H3,(H,16,17)
InChIKeyXSZISMAFRYMQNL-UHFFFAOYSA-N
XLogP1.79
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 78961815
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
4-(dimethylamino)-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 112519687
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
3-cyclopropyl-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117415167
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 97180338
2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
CID 62397627

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid (CID 64528349) is 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)N(C)C)c(OC)c1OC.
What is the InChIKey of 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The InChIKey is XSZISMAFRYMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-15(2)10(8-12(16)17)9-6-7-11(18-3)14(20-5)13(9)19-4/h6-7,10H,8H2,1-5H3,(H,16,17).
What are the key properties of 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid?
3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 64528349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).