3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H34N2O5 — CID 170881690

IUPAC3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1CCCCN1CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H34N2O5/c1-16-7-5-6-12-24(16)13-14-28-18-10-8-17(9-11-18)15-19(20(25)26)23-21(27)29-22(2,3)4/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyJNGYDZXRRBARKR-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881690) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881690
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1CCCCN1CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H34N2O5/c1-16-7-5-6-12-24(16)13-14-28-18-10-8-17(9-11-18)15-19(20(25)26)23-21(27)29-22(2,3)4/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyJNGYDZXRRBARKR-UHFFFAOYSA-N
XLogP3.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
ethyl 2-amino-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]propanoate
CID 170886095
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68781703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881690) is 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC1CCCCN1CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JNGYDZXRRBARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-16-7-5-6-12-24(16)13-14-28-18-10-8-17(9-11-18)15-19(20(25)26)23-21(27)29-22(2,3)4/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 406.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).