3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid

C16H24N2O4 — CID 117493379

IUPAC3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cccc(C(CN)C(=O)O)c1OC1CCCN(C)C1
InChIInChI=1S/C16H24N2O4/c1-18-8-4-5-11(10-18)22-15-12(13(9-17)16(19)20)6-3-7-14(15)21-2/h3,6-7,11,13H,4-5,8-10,17H2,1-2H3,(H,19,20)
InChIKeyYVUZVJKSQDNNRX-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid

3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117493379) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117493379
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cccc(C(CN)C(=O)O)c1OC1CCCN(C)C1
InChIInChI=1S/C16H24N2O4/c1-18-8-4-5-11(10-18)22-15-12(13(9-17)16(19)20)6-3-7-14(15)21-2/h3,6-7,11,13H,4-5,8-10,17H2,1-2H3,(H,19,20)
InChIKeyYVUZVJKSQDNNRX-UHFFFAOYSA-N
XLogP1.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117473276
1-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-(methylamino)ethanol
CID 117475037
3-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444674
3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117490730
1-[[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]methyl]cyclopropan-1-ol
CID 117470886
2-(2-cyclobutyloxy-3-methoxyphenyl)propan-1-amine
CID 117343383
[3-methoxy-2-(1-methylazepan-4-yl)oxyphenyl]methanamine
CID 117052051
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
2-[3-methoxy-2-(1-methylpiperidin-4-yl)oxyphenyl]propan-1-ol
CID 117448321
3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
CID 117426162

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid (CID 117493379) is 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid is COc1cccc(C(CN)C(=O)O)c1OC1CCCN(C)C1.
What is the InChIKey of 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is YVUZVJKSQDNNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-18-8-4-5-11(10-18)22-15-12(13(9-17)16(19)20)6-3-7-14(15)21-2/h3,6-7,11,13H,4-5,8-10,17H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).