3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid

C20H24N2O5 — CID 135118356

IUPAC3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3CCN(CCC(=O)O)CC3)ccc2c1
InChIInChI=1S/C20H24N2O5/c1-27-17-5-4-14-12-16(3-2-15(14)13-17)19(20(25)26)22-10-8-21(9-11-22)7-6-18(23)24/h2-5,12-13,19H,6-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyUHCOMYFTSGDHNC-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.07
Rot. Bonds7

About 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid

3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 135118356) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID135118356
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3CCN(CCC(=O)O)CC3)ccc2c1
InChIInChI=1S/C20H24N2O5/c1-27-17-5-4-14-12-16(3-2-15(14)13-17)19(20(25)26)22-10-8-21(9-11-22)7-6-18(23)24/h2-5,12-13,19H,6-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyUHCOMYFTSGDHNC-UHFFFAOYSA-N
XLogP2.07
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134709706
2-(2,2-dimethylmorpholin-4-yl)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134701106
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
2-(4-butanoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 71300845
2-(4-butanoylpiperazin-1-yl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 13458859
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid (CID 135118356) is 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid is COc1ccc2cc(C(C(=O)O)N3CCN(CCC(=O)O)CC3)ccc2c1.
What is the InChIKey of 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is UHCOMYFTSGDHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-27-17-5-4-14-12-16(3-2-15(14)13-17)19(20(25)26)22-10-8-21(9-11-22)7-6-18(23)24/h2-5,12-13,19H,6-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 135118356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).