2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide

C24H32N4O5 — CID 163751309

About 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide

2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide (PubChem CID 163751309) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide
• PubChem CID: 163751309
• Molecular Formula: C24H32N4O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide
• SMILES: CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC[C@@](C)(O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C24H32N4O5/c1-16(29)27-21(15-18-8-10-19(30)11-9-18)23(32)26-13-12-24(2,33)28-20(22(25)31)14-17-6-4-3-5-7-17/h3-11,20-21,28,30,33H,12-15H2,1-2H3,(H2,25,31)(H,26,32)(H,27,29)/t20?,21?,24-/m1/s1
• InChIKey: LQEWTHDCKIFGFC-SLXFGWRHSA-N
• XLogP: 0.34
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide?

The IUPAC name of 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide (CID 163751309) is 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide.

What is the SMILES notation for 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide?

The canonical SMILES for 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC[C@@](C)(O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide?

The InChIKey is LQEWTHDCKIFGFC-SLXFGWRHSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-16(29)27-21(15-18-8-10-19(30)11-9-18)23(32)26-13-12-24(2,33)28-20(22(25)31)14-17-6-4-3-5-7-17/h3-11,20-21,28,30,33H,12-15H2,1-2H3,(H2,25,31)(H,26,32)(H,27,29)/t20?,21?,24-/m1/s1.

What are the key properties of 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide?

2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide has a molecular weight of 456.54 g/mol, XLogP of 0.34, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide is sourced from PubChem (CID 163751309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).