(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

C24H27ClN4O6 — CID 118945309

IUPAC(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
SMILESCc1cc(Nc2nc(=O)n([C@H](CCO)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C24H27ClN4O6/c1-14(2)35-20-9-8-18(12-15(20)3)26-22-27-23(33)29(19(10-11-30)21(31)32)24(34)28(22)13-16-4-6-17(25)7-5-16/h4-9,12,14,19,30H,10-11,13H2,1-3H3,(H,31,32)(H,26,27,33)/t19-/m1/s1
InChIKeyDWPNYNMEVRJTGJ-LJQANCHMSA-N
MW502.96 g/mol
LogP2.95
Rot. Bonds10

About (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

(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 (PubChem CID 118945309) has the molecular formula C24H27ClN4O6 and a molecular weight of 502.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118945309
Molecular FormulaC24H27ClN4O6
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC Name(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
SMILESCc1cc(Nc2nc(=O)n([C@H](CCO)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C24H27ClN4O6/c1-14(2)35-20-9-8-18(12-15(20)3)26-22-27-23(33)29(19(10-11-30)21(31)32)24(34)28(22)13-16-4-6-17(25)7-5-16/h4-9,12,14,19,30H,10-11,13H2,1-3H3,(H,31,32)(H,26,27,33)/t19-/m1/s1
InChIKeyDWPNYNMEVRJTGJ-LJQANCHMSA-N
XLogP2.95
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide
CID 118945230
(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 118945023
(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
(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
(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
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
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
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
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
(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
(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
CID 58578893
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 58578472

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2nc(=O)n([C@H](CCO)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is DWPNYNMEVRJTGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27ClN4O6/c1-14(2)35-20-9-8-18(12-15(20)3)26-22-27-23(33)29(19(10-11-30)21(31)32)24(34)28(22)13-16-4-6-17(25)7-5-16/h4-9,12,14,19,30H,10-11,13H2,1-3H3,(H,31,32)(H,26,27,33)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.96 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118945309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).