2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid

C16H28N6O7 — CID 22652894

About 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 22652894) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
• PubChem CID: 22652894
• Molecular Formula: C16H28N6O7
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.20
• IUPAC Name: 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H28N6O7/c1-6(2)12(16(28)29)22-13(25)7(3)20-15(27)9(5-11(19)24)21-14(26)8(17)4-10(18)23/h6-9,12H,4-5,17H2,1-3H3,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29)
• InChIKey: ZUWMVDFMVSHHSQ-UHFFFAOYSA-N
• XLogP: -3.72
• TPSA: 236.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 22652894) is 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The InChIKey is ZUWMVDFMVSHHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O7/c1-6(2)12(16(28)29)22-13(25)7(3)20-15(27)9(5-11(19)24)21-14(26)8(17)4-10(18)23/h6-9,12H,4-5,17H2,1-3H3,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29).

What are the key properties of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?

2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 416.44 g/mol, XLogP of -3.72, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 22652894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).