(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid

C25H19Cl2F6NO6 — CID 171481926

IUPAC(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Cl)c(OCc2cc(OC(F)(F)F)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C25H19Cl2F6NO6/c26-18-7-14(9-20(34)23(35)36)8-19(27)22(18)38-12-15-10-17(40-25(31,32)33)5-6-21(15)37-11-13-1-3-16(4-2-13)39-24(28,29)30/h1-8,10,20H,9,11-12,34H2,(H,35,36)/t20-/m0/s1
InChIKeyBIQBKRGZJAWBNG-FQEVSTJZSA-N
MW614.32 g/mol
LogP6.90
Rot. Bonds11

About (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid

(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 171481926) has the molecular formula C25H19Cl2F6NO6 and a molecular weight of 614.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID171481926
Molecular FormulaC25H19Cl2F6NO6
Molecular Weight614.32 g/mol
Exact Mass613.05
IUPAC Name(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Cl)c(OCc2cc(OC(F)(F)F)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C25H19Cl2F6NO6/c26-18-7-14(9-20(34)23(35)36)8-19(27)22(18)38-12-15-10-17(40-25(31,32)33)5-6-21(15)37-11-13-1-3-16(4-2-13)39-24(28,29)30/h1-8,10,20H,9,11-12,34H2,(H,35,36)/t20-/m0/s1
InChIKeyBIQBKRGZJAWBNG-FQEVSTJZSA-N
XLogP6.90
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.32
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid (CID 171481926) is (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid is N[C@@H](Cc1cc(Cl)c(OCc2cc(OC(F)(F)F)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is BIQBKRGZJAWBNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19Cl2F6NO6/c26-18-7-14(9-20(34)23(35)36)8-19(27)22(18)38-12-15-10-17(40-25(31,32)33)5-6-21(15)37-11-13-1-3-16(4-2-13)39-24(28,29)30/h1-8,10,20H,9,11-12,34H2,(H,35,36)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 614.32 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,5-dichloro-4-[[5-(trifluoromethoxy)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 171481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).