(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

C24H27FN4O5 — CID 130278458

IUPAC(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
SMILESCc1cc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(F)cc2)ccc1OC(C)C
InChIInChI=1S/C24H27FN4O5/c1-14(2)34-20-10-9-19(11-15(20)3)26-22-27-23(32)29(12-16(4)21(30)31)24(33)28(22)13-17-5-7-18(25)8-6-17/h5-11,14,16H,12-13H2,1-4H3,(H,30,31)(H,26,27,32)/t16-/m0/s1
InChIKeyOXQSMALTPQIOKN-INIZCTEOSA-N
MW470.50 g/mol
LogP3.15
Rot. Bonds9

About (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

(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 (PubChem CID 130278458) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130278458
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(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
SMILESCc1cc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(F)cc2)ccc1OC(C)C
InChIInChI=1S/C24H27FN4O5/c1-14(2)34-20-10-9-19(11-15(20)3)26-22-27-23(32)29(12-16(4)21(30)31)24(33)28(22)13-17-5-7-18(25)8-6-17/h5-11,14,16H,12-13H2,1-4H3,(H,30,31)(H,26,27,32)/t16-/m0/s1
InChIKeyOXQSMALTPQIOKN-INIZCTEOSA-N
XLogP3.15
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate
CID 157067887
(2S)-5-[4-(3-fluoro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methyl-4-oxopentanoic acid
CID 58578450
(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295546
(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 (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
(2S)-4-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-[(2-methylpropan-2-yl)oxyamino]butanoic acid
CID 118945055
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxybutanoic acid
CID 118945309
(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid
CID 130278272
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
CID 118945445
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(F)cc2)ccc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is OXQSMALTPQIOKN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-14(2)34-20-10-9-19(11-15(20)3)26-22-27-23(32)29(12-16(4)21(30)31)24(33)28(22)13-17-5-7-18(25)8-6-17/h5-11,14,16H,12-13H2,1-4H3,(H,30,31)(H,26,27,32)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.50 g/mol, XLogP of 3.15, 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-fluorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).