3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid

C22H28N2O6 — CID 90963775

IUPAC3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(CCC(=O)O)ncc1OCc1ccccc1
InChIInChI=1S/C22H28N2O6/c1-22(2,3)30-21(27)23-11-12-28-18-13-17(9-10-20(25)26)24-14-19(18)29-15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRFECPQDEQPEUDX-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.58
Rot. Bonds10

About 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid

3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid (PubChem CID 90963775) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid
PubChem CID90963775
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(CCC(=O)O)ncc1OCc1ccccc1
InChIInChI=1S/C22H28N2O6/c1-22(2,3)30-21(27)23-11-12-28-18-13-17(9-10-20(25)26)24-14-19(18)29-15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRFECPQDEQPEUDX-UHFFFAOYSA-N
XLogP3.58
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68837997
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid (CID 90963775) is 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid is CC(C)(C)OC(=O)NCCOc1cc(CCC(=O)O)ncc1OCc1ccccc1.
What is the InChIKey of 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid?
The InChIKey is RFECPQDEQPEUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2,3)30-21(27)23-11-12-28-18-13-17(9-10-20(25)26)24-14-19(18)29-15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid?
3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid is sourced from PubChem (CID 90963775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).