3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid

C16H24N2O4 — CID 117493373

IUPAC3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCCN(C)C1
InChIInChI=1S/C16H24N2O4/c1-18-7-3-4-12(10-18)22-14-6-5-11(8-15(14)21-2)13(17)9-16(19)20/h5-6,8,12-13H,3-4,7,9-10,17H2,1-2H3,(H,19,20)
InChIKeyPSNUZMHVBNFREV-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.64
Rot. Bonds6

About 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid

3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117493373) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117493373
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCCN(C)C1
InChIInChI=1S/C16H24N2O4/c1-18-7-3-4-12(10-18)22-14-6-5-11(8-15(14)21-2)13(17)9-16(19)20/h5-6,8,12-13H,3-4,7,9-10,17H2,1-2H3,(H,19,20)
InChIKeyPSNUZMHVBNFREV-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493374
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-1-amine
CID 117415732
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid (CID 117493373) is 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid is COc1cc(C(N)CC(=O)O)ccc1OC1CCCN(C)C1.
What is the InChIKey of 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is PSNUZMHVBNFREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-18-7-3-4-12(10-18)22-14-6-5-11(8-15(14)21-2)13(17)9-16(19)20/h5-6,8,12-13H,3-4,7,9-10,17H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid?
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117493373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).