2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid

C20H37N5O7 — CID 18302434

About 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid

2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid (PubChem CID 18302434) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18302434
• Molecular Formula: C20H37N5O7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.27
• IUPAC Name: 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C20H37N5O7/c1-4-11(2)16(20(31)32)25-19(30)14(8-9-15(26)27)24-17(28)12(3)23-18(29)13(22)7-5-6-10-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32)
• InChIKey: ZCMNKHFVQADPSP-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid (CID 18302434) is 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid?

The InChIKey is ZCMNKHFVQADPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-4-11(2)16(20(31)32)25-19(30)14(8-9-15(26)27)24-17(28)12(3)23-18(29)13(22)7-5-6-10-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32).

What are the key properties of 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid?

2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid has a molecular weight of 459.54 g/mol, XLogP of -1.09, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18302434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).