2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid

C17H25NO5 — CID 155669783

IUPAC2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
SMILESCCN(CCOc1cccc(CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-5-18(16(21)23-17(2,3)4)9-10-22-14-8-6-7-13(11-14)12-15(19)20/h6-8,11H,5,9-10,12H2,1-4H3,(H,19,20)
InChIKeyDTIFOPWPUBDRGG-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.95
Rot. Bonds7

About 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid

2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 155669783) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
PubChem CID155669783
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
SMILESCCN(CCOc1cccc(CC(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-5-18(16(21)23-17(2,3)4)9-10-22-14-8-6-7-13(11-14)12-15(19)20/h6-8,11H,5,9-10,12H2,1-4H3,(H,19,20)
InChIKeyDTIFOPWPUBDRGG-UHFFFAOYSA-N
XLogP2.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
2-(3-octoxyphenyl)acetic acid
CID 11975056
tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
CID 171804921
2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid
CID 143428588
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-[3-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 61398190
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid (CID 155669783) is 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid is CCN(CCOc1cccc(CC(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid?
The InChIKey is DTIFOPWPUBDRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-18(16(21)23-17(2,3)4)9-10-22-14-8-6-7-13(11-14)12-15(19)20/h6-8,11H,5,9-10,12H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid?
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 155669783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).