4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C24H34N4O9 — CID 18250210

About 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 18250210) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18250210
• Molecular Formula: C24H34N4O9
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H34N4O9/c1-3-13(2)20(28-21(33)15(25)12-19(31)32)23(35)26-16(9-10-18(29)30)22(34)27-17(24(36)37)11-14-7-5-4-6-8-14/h4-8,13,15-17,20H,3,9-12,25H2,1-2H3,(H,26,35)(H,27,34)(H,28,33)(H,29,30)(H,31,32)(H,36,37)
• InChIKey: FQUMJNOMDSTCFG-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 18250210) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is FQUMJNOMDSTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O9/c1-3-13(2)20(28-21(33)15(25)12-19(31)32)23(35)26-16(9-10-18(29)30)22(34)27-17(24(36)37)11-14-7-5-4-6-8-14/h4-8,13,15-17,20H,3,9-12,25H2,1-2H3,(H,26,35)(H,27,34)(H,28,33)(H,29,30)(H,31,32)(H,36,37).

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

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 522.56 g/mol, XLogP of -0.52, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18250210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).