3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C23H26ClN5O7 — CID 142014769

About 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 142014769) has the molecular formula C23H26ClN5O7 and a molecular weight of 519.94 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 142014769
• Molecular Formula: C23H26ClN5O7
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)c(O)c(C(CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
• InChI: InChI=1S/C23H26ClN5O7/c1-11-2-16(21(35)17(24)3-11)18(7-20(33)34)29-19(32)10-25-22(36)12-4-13(6-14(30)5-12)28-23-26-8-15(31)9-27-23/h2-6,15,18,30-31,35H,7-10H2,1H3,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)
• InChIKey: KBWLODOFGMHBRQ-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 192.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 142014769) is 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is Cc1cc(Cl)c(O)c(C(CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1.

What is the InChIKey of 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is KBWLODOFGMHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O7/c1-11-2-16(21(35)17(24)3-11)18(7-20(33)34)29-19(32)10-25-22(36)12-4-13(6-14(30)5-12)28-23-26-8-15(31)9-27-23/h2-6,15,18,30-31,35H,7-10H2,1H3,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28).

What are the key properties of 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?

3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 519.94 g/mol, XLogP of 0.85, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 142014769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).