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

C23H34N4O8 — CID 22704746

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

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22704746) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22704746
• Molecular Formula: C23H34N4O8
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.24
• IUPAC Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H34N4O8/c1-13(2)10-15(24)20(31)25-16(8-9-19(29)30)21(32)27-18(12-28)22(33)26-17(23(34)35)11-14-6-4-3-5-7-14/h3-7,13,15-18,28H,8-12,24H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: XBNLSRIXIQVGLA-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22704746) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is XBNLSRIXIQVGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-13(2)10-15(24)20(31)25-16(8-9-19(29)30)21(32)27-18(12-28)22(33)26-17(23(34)35)11-14-6-4-3-5-7-14/h3-7,13,15-18,28H,8-12,24H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35).

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

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 494.55 g/mol, XLogP of -1.00, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).