2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid

C28H31FN2O4 — CID 121347404

IUPAC2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CCCO3)c2)c1F
InChIInChI=1S/C28H31FN2O4/c1-18(30)24-8-4-9-25(28(24)29)21-12-19(13-22(14-21)31-16-23-7-5-11-34-23)17-35-26-10-3-2-6-20(26)15-27(32)33/h2-4,6,8-10,12-14,18,23,31H,5,7,11,15-17,30H2,1H3,(H,32,33)/t18-,23?/m1/s1
InChIKeyHYJPJBOHCBTCPP-FKSKYRLFSA-N
MW478.56 g/mol
LogP5.31
Rot. Bonds10

About 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347404) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID121347404
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CCCO3)c2)c1F
InChIInChI=1S/C28H31FN2O4/c1-18(30)24-8-4-9-25(28(24)29)21-12-19(13-22(14-21)31-16-23-7-5-11-34-23)17-35-26-10-3-2-6-20(26)15-27(32)33/h2-4,6,8-10,12-14,18,23,31H,5,7,11,15-17,30H2,1H3,(H,32,33)/t18-,23?/m1/s1
InChIKeyHYJPJBOHCBTCPP-FKSKYRLFSA-N
XLogP5.31
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
CID 121354483
2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 123971213
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
CID 141438069
2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 154468061
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
CID 171558633
CID 171558633
4-(2-aminopropyl)-N-(oxolan-2-ylmethyl)aniline
CID 143867362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid (CID 121347404) is 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid is C[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CCCO3)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is HYJPJBOHCBTCPP-FKSKYRLFSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-18(30)24-8-4-9-25(28(24)29)21-12-19(13-22(14-21)31-16-23-7-5-11-34-23)17-35-26-10-3-2-6-20(26)15-27(32)33/h2-4,6,8-10,12-14,18,23,31H,5,7,11,15-17,30H2,1H3,(H,32,33)/t18-,23?/m1/s1.
What are the key properties of 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 478.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).