2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid

C17H29N5O8 — CID 22656073

About 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 22656073) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
• PubChem CID: 22656073
• Molecular Formula: C17H29N5O8
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.20
• IUPAC Name: 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N5O8/c1-7(2)4-10(21-15(27)9(18)5-12(19)23)16(28)20-8(3)14(26)22-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
• InChIKey: JBPCLAUTLLXEGX-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid?

The IUPAC name of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid (CID 22656073) is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid.

What is the SMILES notation for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid?

The canonical SMILES for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid is CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid?

The InChIKey is JBPCLAUTLLXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-7(2)4-10(21-15(27)9(18)5-12(19)23)16(28)20-8(3)14(26)22-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).

What are the key properties of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid?

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -2.73, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 22656073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).