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

C27H32FN5O5 — CID 25177813

IUPAC(2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CCC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C27H32FN5O5/c1-3-36-23(24(34)35)17-18-7-11-21(12-8-18)37-16-15-33(2)26-30-25(29-20-5-4-6-20)31-27(32-26)38-22-13-9-19(28)10-14-22/h7-14,20,23H,3-6,15-17H2,1-2H3,(H,34,35)(H,29,30,31,32)/t23-/m0/s1
InChIKeyVVRMPUUSRADILS-QHCPKHFHSA-N
MW525.58 g/mol
LogP4.31
Rot. Bonds14

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

(2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 25177813) has the molecular formula C27H32FN5O5 and a molecular weight of 525.58 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID25177813
Molecular FormulaC27H32FN5O5
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name(2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CCC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C27H32FN5O5/c1-3-36-23(24(34)35)17-18-7-11-21(12-8-18)37-16-15-33(2)26-30-25(29-20-5-4-6-20)31-27(32-26)38-22-13-9-19(28)10-14-22/h7-14,20,23H,3-6,15-17H2,1-2H3,(H,34,35)(H,29,30,31,32)/t23-/m0/s1
InChIKeyVVRMPUUSRADILS-QHCPKHFHSA-N
XLogP4.31
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 25177813) is (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CCC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is VVRMPUUSRADILS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32FN5O5/c1-3-36-23(24(34)35)17-18-7-11-21(12-8-18)37-16-15-33(2)26-30-25(29-20-5-4-6-20)31-27(32-26)38-22-13-9-19(28)10-14-22/h7-14,20,23H,3-6,15-17H2,1-2H3,(H,34,35)(H,29,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 525.58 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[4-(cyclobutylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25177813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).