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

C22H26FNO6 — CID 170880427

IUPAC3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H26FNO6/c1-22(2,3)30-21(27)24-17(20(25)26)11-15-7-10-18(19(12-15)28-4)29-13-14-5-8-16(23)9-6-14/h5-10,12,17H,11,13H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKGNGTDFPSRSZNK-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.93
Rot. Bonds8

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

3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880427) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880427
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H26FNO6/c1-22(2,3)30-21(27)24-17(20(25)26)11-15-7-10-18(19(12-15)28-4)29-13-14-5-8-16(23)9-6-14/h5-10,12,17H,11,13H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKGNGTDFPSRSZNK-UHFFFAOYSA-N
XLogP3.93
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881002
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71494617

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880427) is 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KGNGTDFPSRSZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-22(2,3)30-21(27)24-17(20(25)26)11-15-7-10-18(19(12-15)28-4)29-13-14-5-8-16(23)9-6-14/h5-10,12,17H,11,13H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 419.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).