3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H28FNO6 — CID 170881442

IUPAC3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccccc1F
InChIInChI=1S/C23H28FNO6/c1-5-29-20-13-15(12-18(21(26)27)25-22(28)31-23(2,3)4)10-11-19(20)30-14-16-8-6-7-9-17(16)24/h6-11,13,18H,5,12,14H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyARJSFKSUFCBJAA-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.32
Rot. Bonds9

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

3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881442) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881442
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Name3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccccc1F
InChIInChI=1S/C23H28FNO6/c1-5-29-20-13-15(12-18(21(26)27)25-22(28)31-23(2,3)4)10-11-19(20)30-14-16-8-6-7-9-17(16)24/h6-11,13,18H,5,12,14H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyARJSFKSUFCBJAA-UHFFFAOYSA-N
XLogP4.32
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882969
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71494617
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881002
[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
CID 68726942

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881442) is 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccccc1F.
What is the InChIKey of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ARJSFKSUFCBJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-5-29-20-13-15(12-18(21(26)27)25-22(28)31-23(2,3)4)10-11-19(20)30-14-16-8-6-7-9-17(16)24/h6-11,13,18H,5,12,14H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 433.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).