2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

C23H33N5O9 — CID 22659327

About 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 22659327) has the molecular formula C23H33N5O9 and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 22659327
• Molecular Formula: C23H33N5O9
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C23H33N5O9/c1-3-11(2)19(23(36)37)28-22(35)16(10-18(31)32)27-21(34)15(8-12-4-6-13(29)7-5-12)26-20(33)14(24)9-17(25)30/h4-7,11,14-16,19,29H,3,8-10,24H2,1-2H3,(H2,25,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37)
• InChIKey: BHOWVNSZNRTVLT-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 251.24 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	523.54
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (CID 22659327) is 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BHOWVNSZNRTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O9/c1-3-11(2)19(23(36)37)28-22(35)16(10-18(31)32)27-21(34)15(8-12-4-6-13(29)7-5-12)26-20(33)14(24)9-17(25)30/h4-7,11,14-16,19,29H,3,8-10,24H2,1-2H3,(H2,25,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37).

What are the key properties of 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 523.54 g/mol, XLogP of -1.80, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22659327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).