5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid

C23H30N4O8 — CID 174795646

About 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 174795646) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 174795646
• Molecular Formula: C23H30N4O8
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.21
• IUPAC Name: 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)c1ccc(/C=C/C(=O)O)cc1)C(N)=O
• InChI: InChI=1S/C23H30N4O8/c1-13(2)11-17(21(24)33)27-23(35)16(8-10-20(31)32)26-18(28)12-25-22(34)15-6-3-14(4-7-15)5-9-19(29)30/h3-7,9,13,16-17H,8,10-12H2,1-2H3,(H2,24,33)(H,25,34)(H,26,28)(H,27,35)(H,29,30)(H,31,32)/b9-5+
• InChIKey: FLSKQXVPDPVSQX-WEVVVXLNSA-N
• XLogP: -0.12
• TPSA: 204.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 174795646) is 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)c1ccc(/C=C/C(=O)O)cc1)C(N)=O.

What is the InChIKey of 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is FLSKQXVPDPVSQX-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H30N4O8/c1-13(2)11-17(21(24)33)27-23(35)16(8-10-20(31)32)26-18(28)12-25-22(34)15-6-3-14(4-7-15)5-9-19(29)30/h3-7,9,13,16-17H,8,10-12H2,1-2H3,(H2,24,33)(H,25,34)(H,26,28)(H,27,35)(H,29,30)(H,31,32)/b9-5+.

What are the key properties of 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid?

5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 490.51 g/mol, XLogP of -0.12, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174795646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).