(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C25H30N4O5 — CID 130278225

IUPAC(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C25H30N4O5/c1-5-18-6-8-19(9-7-18)15-28-23(26-20-10-12-21(13-11-20)34-16(2)3)27-24(32)29(25(28)33)14-17(4)22(30)31/h6-13,16-17H,5,14-15H2,1-4H3,(H,30,31)(H,26,27,32)/t17-/m0/s1
InChIKeyZTXNEGWMIOBRNF-KRWDZBQOSA-N
MW466.54 g/mol
LogP3.27
Rot. Bonds10

About (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 130278225) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID130278225
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C25H30N4O5/c1-5-18-6-8-19(9-7-18)15-28-23(26-20-10-12-21(13-11-20)34-16(2)3)27-24(32)29(25(28)33)14-17(4)22(30)31/h6-13,16-17H,5,14-15H2,1-4H3,(H,30,31)(H,26,27,32)/t17-/m0/s1
InChIKeyZTXNEGWMIOBRNF-KRWDZBQOSA-N
XLogP3.27
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
(2S)-3-[3-[(4-fluorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278458
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278222
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 130278225) is (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is CCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is ZTXNEGWMIOBRNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-5-18-6-8-19(9-7-18)15-28-23(26-20-10-12-21(13-11-20)34-16(2)3)27-24(32)29(25(28)33)14-17(4)22(30)31/h6-13,16-17H,5,14-15H2,1-4H3,(H,30,31)(H,26,27,32)/t17-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 466.54 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130278225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).