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

C23H25ClN4O5 — CID 58578598

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-14(2)33-19-10-8-18(9-11-19)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-4-6-17(24)7-5-16/h4-11,14-15H,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1
InChIKeyGOGSMTUTGMMREV-HNNXBMFYSA-N
MW472.93 g/mol
LogP3.36
Rot. Bonds9

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

(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 58578598) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)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-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID58578598
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-14(2)33-19-10-8-18(9-11-19)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-4-6-17(24)7-5-16/h4-11,14-15H,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1
InChIKeyGOGSMTUTGMMREV-HNNXBMFYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-[(4-Chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 58578367
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylamino)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578376
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxy phenylamino)-3-(hydroxycarbonylmethyl)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578410
N-[3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propyl]acetamide
CID 58578481
6-(3-chloro-4-isopropoxyphenylamino)-1-(4-chlorobenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578504
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
CID 58578518
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578529
1-[(4-Chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
CID 58578530
3-[3-[(4-Chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
6-(3-Chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578574
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazine-2,4-dione
CID 58578576
3-[4-(3-Chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578596

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)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-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 58578598) is (2S)-3-[3-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is CC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is GOGSMTUTGMMREV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-14(2)33-19-10-8-18(9-11-19)25-21-26-22(31)28(12-15(3)20(29)30)23(32)27(21)13-16-4-6-17(24)7-5-16/h4-11,14-15H,12-13H2,1-3H3,(H,29,30)(H,25,26,31)/t15-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 472.93 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 58578598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).