(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid

C25H30N4O5 — CID 118945221

IUPAC(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
SMILESCCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N4O5/c1-4-14-34-21-12-10-20(11-13-21)26-23-27-24(32)29(16-19(5-2)22(30)31)25(33)28(23)15-18-8-6-17(3)7-9-18/h6-13,19H,4-5,14-16H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyNNCQHMWWRXHLNV-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.40
Rot. Bonds11

About (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid

(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid (PubChem CID 118945221) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
PubChem CID118945221
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
SMILESCCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C25H30N4O5/c1-4-14-34-21-12-10-20(11-13-21)26-23-27-24(32)29(16-19(5-2)22(30)31)25(33)28(23)15-18-8-6-17(3)7-9-18/h6-13,19H,4-5,14-16H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyNNCQHMWWRXHLNV-UHFFFAOYSA-N
XLogP3.40
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 130278166
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488
(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)-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
methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
CID 162544397
3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278228
(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
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
(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,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278545
methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945262
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid (CID 118945221) is (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid is CCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The InChIKey is NNCQHMWWRXHLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-4-14-34-21-12-10-20(11-13-21)26-23-27-24(32)29(16-19(5-2)22(30)31)25(33)28(23)15-18-8-6-17(3)7-9-18/h6-13,19H,4-5,14-16H2,1-3H3,(H,30,31)(H,26,27,32).
What are the key properties of (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid has a molecular weight of 466.54 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 118945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).