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

C25H22Cl2F3NO6 — CID 171481930

IUPAC(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)cc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H22Cl2F3NO6/c1-34-18-6-16(13-36-23-20(26)8-15(9-21(23)27)10-22(31)24(32)33)7-19(11-18)35-12-14-2-4-17(5-3-14)37-25(28,29)30/h2-9,11,22H,10,12-13,31H2,1H3,(H,32,33)/t22-/m0/s1
InChIKeyZGPFBSSJPDKYED-QFIPXVFZSA-N
MW560.35 g/mol
LogP6.01
Rot. Bonds11

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

(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 171481930) has the molecular formula C25H22Cl2F3NO6 and a molecular weight of 560.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID171481930
Molecular FormulaC25H22Cl2F3NO6
Molecular Weight560.35 g/mol
Exact Mass559.08
IUPAC Name(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)cc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H22Cl2F3NO6/c1-34-18-6-16(13-36-23-20(26)8-15(9-21(23)27)10-22(31)24(32)33)7-19(11-18)35-12-14-2-4-17(5-3-14)37-25(28,29)30/h2-9,11,22H,10,12-13,31H2,1H3,(H,32,33)/t22-/m0/s1
InChIKeyZGPFBSSJPDKYED-QFIPXVFZSA-N
XLogP6.01
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 56.01
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-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid (CID 171481930) is (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid is COc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)cc(OCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ZGPFBSSJPDKYED-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO6/c1-34-18-6-16(13-36-23-20(26)8-15(9-21(23)27)10-22(31)24(32)33)7-19(11-18)35-12-14-2-4-17(5-3-14)37-25(28,29)30/h2-9,11,22H,10,12-13,31H2,1H3,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3,5-dichloro-4-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 560.35 g/mol, XLogP of 6.01, 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-[[3-methoxy-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 171481930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).