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

C23H27ClN6O6 — CID 142920758

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

(3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid (PubChem CID 142920758) has the molecular formula C23H27ClN6O6 and a molecular weight of 518.96 g/mol. Its IUPAC name is (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid
• PubChem CID: 142920758
• Molecular Formula: C23H27ClN6O6
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.17
• IUPAC Name: (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid
• SMILES: Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(O)CN3)c2)c1O
• InChI: InChI=1S/C23H27ClN6O6/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)30-19(32)10-26-22(36)12-3-14(25)6-15(4-12)29-23-27-8-16(31)9-28-23/h2-6,16,18,31,35H,7-10,25H2,1H3,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t18-/m1/s1
• InChIKey: XMYWGZLGYHSPRM-GOSISDBHSA-N
• XLogP: 0.73
• TPSA: 198.40 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	518.96
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid (CID 142920758) is (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid.

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

The canonical SMILES for (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid is Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(O)CN3)c2)c1O.

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

The InChIKey is XMYWGZLGYHSPRM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClN6O6/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)30-19(32)10-26-22(36)12-3-14(25)6-15(4-12)29-23-27-8-16(31)9-28-23/h2-6,16,18,31,35H,7-10,25H2,1H3,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t18-/m1/s1.

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

(3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid has a molecular weight of 518.96 g/mol, XLogP of 0.73, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 142920758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).