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

C23H26ClN5O6 — CID 142920686

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

(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 142920686) has the molecular formula C23H26ClN5O6 and a molecular weight of 503.94 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 142920686
• Molecular Formula: C23H26ClN5O6
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.16
• IUPAC Name: (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCCCN3)c2)c1O
• InChI: InChI=1S/C23H26ClN5O6/c1-12-5-14(24)8-17(21(12)34)18(10-20(32)33)29-19(31)11-27-22(35)13-6-15(9-16(30)7-13)28-23-25-3-2-4-26-23/h5-9,18,30,34H,2-4,10-11H2,1H3,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t18-/m1/s1
• InChIKey: QUCNSFLWZMEXGV-GOSISDBHSA-N
• XLogP: 1.88
• TPSA: 172.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 142920686) is (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

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

The canonical SMILES for (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCCCN3)c2)c1O.

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

The InChIKey is QUCNSFLWZMEXGV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClN5O6/c1-12-5-14(24)8-17(21(12)34)18(10-20(32)33)29-19(31)11-27-22(35)13-6-15(9-16(30)7-13)28-23-25-3-2-4-26-23/h5-9,18,30,34H,2-4,10-11H2,1H3,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t18-/m1/s1.

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

(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 503.94 g/mol, XLogP of 1.88, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 142920686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).