3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid

C13H19NO5 — CID 117426323

IUPAC3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(OC)cc(OC)c1C(N)CC(=O)O
InChIInChI=1S/C13H19NO5/c1-17-7-8-4-9(18-2)5-11(19-3)13(8)10(14)6-12(15)16/h4-5,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyPTRNFHPHDDNIKG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.32
Rot. Bonds7

About 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid

3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117426323) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid
PubChem CID117426323
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(OC)cc(OC)c1C(N)CC(=O)O
InChIInChI=1S/C13H19NO5/c1-17-7-8-4-9(18-2)5-11(19-3)13(8)10(14)6-12(15)16/h4-5,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyPTRNFHPHDDNIKG-UHFFFAOYSA-N
XLogP1.32
TPSA91.01 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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]butan-1-amine
CID 117386595
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
[2,4-dimethoxy-6-(methoxymethyl)phenyl]methanamine
CID 117301737
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid (CID 117426323) is 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid is COCc1cc(OC)cc(OC)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is PTRNFHPHDDNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-7-8-4-9(18-2)5-11(19-3)13(8)10(14)6-12(15)16/h4-5,10H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid?
3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117426323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).