4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid

C11H19N5O6 — CID 18235505

About 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18235505) has the molecular formula C11H19N5O6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18235505
• Molecular Formula: C11H19N5O6
• Molecular Weight: 317.30 g/mol
• Exact Mass: 317.13
• IUPAC Name: 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C11H19N5O6/c1-5(12)10(20)15-3-8(18)14-4-9(19)16-6(11(21)22)2-7(13)17/h5-6H,2-4,12H2,1H3,(H2,13,17)(H,14,18)(H,15,20)(H,16,19)(H,21,22)
• InChIKey: VQQVXKCUSMENIJ-UHFFFAOYSA-N
• XLogP: -3.99
• TPSA: 193.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	317.30
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18235505) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is VQQVXKCUSMENIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O6/c1-5(12)10(20)15-3-8(18)14-4-9(19)16-6(11(21)22)2-7(13)17/h5-6H,2-4,12H2,1H3,(H2,13,17)(H,14,18)(H,15,20)(H,16,19)(H,21,22).

What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 317.30 g/mol, XLogP of -3.99, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18235505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).