(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

C28H36ClN5O6 — CID 118945055

About (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

(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 (PubChem CID 118945055) has the molecular formula C28H36ClN5O6 and a molecular weight of 574.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118945055
• Molecular Formula: C28H36ClN5O6
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.24
• IUPAC Name: (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
• SMILES: Cc1cc(Nc2nc(=O)n(CC[C@H](NOC(C)(C)C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C
• InChI: InChI=1S/C28H36ClN5O6/c1-17(2)39-23-12-11-21(15-18(23)3)30-25-31-26(37)33(14-13-22(24(35)36)32-40-28(4,5)6)27(38)34(25)16-19-7-9-20(29)10-8-19/h7-12,15,17,22,32H,13-14,16H2,1-6H3,(H,35,36)(H,30,31,37)/t22-/m0/s1
• InChIKey: VFMNTEKERNUTKY-QFIPXVFZSA-N
• XLogP: 4.11
• TPSA: 136.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(Nc2nc(=O)n(CC[C@H](NOC(C)(C)C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C.

What is the InChIKey of (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?

The InChIKey is VFMNTEKERNUTKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36ClN5O6/c1-17(2)39-23-12-11-21(15-18(23)3)30-25-31-26(37)33(14-13-22(24(35)36)32-40-28(4,5)6)27(38)34(25)16-19-7-9-20(29)10-8-19/h7-12,15,17,22,32H,13-14,16H2,1-6H3,(H,35,36)(H,30,31,37)/t22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 574.08 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118945055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).