(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid

C26H32FN5O5 — CID 25177811

IUPAC(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC(C)C)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H32FN5O5/c1-5-35-22(23(33)34)16-18-6-10-20(11-7-18)36-15-14-32(4)25-29-24(28-17(2)3)30-26(31-25)37-21-12-8-19(27)9-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1
InChIKeyDIYSMVDZQKLNML-QFIPXVFZSA-N
MW513.57 g/mol
LogP4.17
Rot. Bonds14

About (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177811) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177811
Molecular FormulaC26H32FN5O5
Molecular Weight513.57 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC(C)C)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H32FN5O5/c1-5-35-22(23(33)34)16-18-6-10-20(11-7-18)36-15-14-32(4)25-29-24(28-17(2)3)30-26(31-25)37-21-12-8-19(27)9-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1
InChIKeyDIYSMVDZQKLNML-QFIPXVFZSA-N
XLogP4.17
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177811) is (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC(C)C)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is DIYSMVDZQKLNML-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-5-35-22(23(33)34)16-18-6-10-20(11-7-18)36-15-14-32(4)25-29-24(28-17(2)3)30-26(31-25)37-21-12-8-19(27)9-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 513.57 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[[4-(4-fluorophenoxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).