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

C24H19BrCl2F3NO5 — CID 171481927

IUPAC(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C24H19BrCl2F3NO5/c25-16-3-6-21(34-11-13-1-4-17(5-2-13)36-24(28,29)30)15(10-16)12-35-22-18(26)7-14(8-19(22)27)9-20(31)23(32)33/h1-8,10,20H,9,11-12,31H2,(H,32,33)/t20-/m0/s1
InChIKeyNMJYRICJRVGNOI-FQEVSTJZSA-N
MW609.22 g/mol
LogP6.77
Rot. Bonds10

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

(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (PubChem CID 171481927) has the molecular formula C24H19BrCl2F3NO5 and a molecular weight of 609.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
PubChem CID171481927
Molecular FormulaC24H19BrCl2F3NO5
Molecular Weight609.22 g/mol
Exact Mass606.98
IUPAC Name(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C24H19BrCl2F3NO5/c25-16-3-6-21(34-11-13-1-4-17(5-2-13)36-24(28,29)30)15(10-16)12-35-22-18(26)7-14(8-19(22)27)9-20(31)23(32)33/h1-8,10,20H,9,11-12,31H2,(H,32,33)/t20-/m0/s1
InChIKeyNMJYRICJRVGNOI-FQEVSTJZSA-N
XLogP6.77
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.22
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (CID 171481927) is (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is N[C@@H](Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(OC(F)(F)F)cc2)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is NMJYRICJRVGNOI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19BrCl2F3NO5/c25-16-3-6-21(34-11-13-1-4-17(5-2-13)36-24(28,29)30)15(10-16)12-35-22-18(26)7-14(8-19(22)27)9-20(31)23(32)33/h1-8,10,20H,9,11-12,31H2,(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
(2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 609.22 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[5-bromo-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 171481927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).