2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

C27H28Cl2FNO4 — CID 175541782

IUPAC2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(F)cc2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H28Cl2FNO4/c1-27(2,3)19-6-9-24(34-14-16-4-7-20(30)8-5-16)18(13-19)15-35-25-21(28)10-17(11-22(25)29)12-23(31)26(32)33/h4-11,13,23H,12,14-15,31H2,1-3H3,(H,32,33)
InChIKeyWGSCOVAACCOFLO-UHFFFAOYSA-N
MW520.43 g/mol
LogP6.54
Rot. Bonds9

About 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (PubChem CID 175541782) has the molecular formula C27H28Cl2FNO4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
PubChem CID175541782
Molecular FormulaC27H28Cl2FNO4
Molecular Weight520.43 g/mol
Exact Mass519.14
IUPAC Name2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(F)cc2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H28Cl2FNO4/c1-27(2,3)19-6-9-24(34-14-16-4-7-20(30)8-5-16)18(13-19)15-35-25-21(28)10-17(11-22(25)29)12-23(31)26(32)33/h4-11,13,23H,12,14-15,31H2,1-3H3,(H,32,33)
InChIKeyWGSCOVAACCOFLO-UHFFFAOYSA-N
XLogP6.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid with MolForge

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Related Compounds

2-Amino-3-[3-chloro-5-(3-hydroxyphenyl)-4-methoxyphenyl]propanoic acid
CID 145966664
(2S,7Z)-2,6-diamino-7-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]deca-7,9-dienoic acid
CID 89756802
2-[2-[[3-[3-[(1R)-1-amino-3-fluoropropyl]phenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
CID 117820168
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
CID 117829970
2-[2-[[3-[3-(1-Amino-3-fluoropropyl)phenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
CID 117830047
2-[2-[[3-[3-(1-Aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
CID 121347595
2-Amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid
CID 171481840
(2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
CID 171481920
(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
CID 171481926
(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
CID 171481927
(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
CID 171481930
(2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
CID 171481934

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (CID 175541782) is 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is CC(C)(C)c1ccc(OCc2ccc(F)cc2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1.
What is the InChIKey of 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is WGSCOVAACCOFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FNO4/c1-27(2,3)19-6-9-24(34-14-16-4-7-20(30)8-5-16)18(13-19)15-35-25-21(28)10-17(11-22(25)29)12-23(31)26(32)33/h4-11,13,23H,12,14-15,31H2,1-3H3,(H,32,33).
What are the key properties of 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 520.43 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 175541782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).