(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C23H25ClN4O5 — CID 58578794

IUPAC(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H25ClN4O5/c1-4-33-19-10-9-18(11-14(19)2)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-5-7-17(24)8-6-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m1/s1
InChIKeyWZNRHGGFRRUHKW-OAHLLOKOSA-N
MW472.93 g/mol
LogP3.28
Rot. Bonds9

About (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 58578794) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID58578794
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H25ClN4O5/c1-4-33-19-10-9-18(11-14(19)2)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-5-7-17(24)8-6-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m1/s1
InChIKeyWZNRHGGFRRUHKW-OAHLLOKOSA-N
XLogP3.28
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (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) is (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C.
What is the InChIKey of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is WZNRHGGFRRUHKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-4-33-19-10-9-18(11-14(19)2)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-5-7-17(24)8-6-16/h5-11,15H,4,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m1/s1.
What are the key properties of (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 472.93 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 58578794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).