4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C24H36N4O9 — CID 18301647

About 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18301647) has the molecular formula C24H36N4O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18301647
• Molecular Formula: C24H36N4O9
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C24H36N4O9/c1-12(2)10-16(25)21(33)27-18(11-14-4-6-15(30)7-5-14)23(35)26-17(8-9-19(31)32)22(34)28-20(13(3)29)24(36)37/h4-7,12-13,16-18,20,29-30H,8-11,25H2,1-3H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: WZOOJIBARSRYOE-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18301647) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The InChIKey is WZOOJIBARSRYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O9/c1-12(2)10-16(25)21(33)27-18(11-14-4-6-15(30)7-5-14)23(35)26-17(8-9-19(31)32)22(34)28-20(13(3)29)24(36)37/h4-7,12-13,16-18,20,29-30H,8-11,25H2,1-3H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37).

What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 524.57 g/mol, XLogP of -0.91, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18301647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).