2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid

C19H34N6O8 — CID 123430413

About 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid

2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid (PubChem CID 123430413) has the molecular formula C19H34N6O8 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid
• PubChem CID: 123430413
• Molecular Formula: C19H34N6O8
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.24
• IUPAC Name: 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid
• SMILES: CC(C)(C)CC(C)(C)C(=O)OCC(N)C(=O)NNC(=O)C(CC(N)=O)NC(=O)NCC(=O)O
• InChI: InChI=1S/C19H34N6O8/c1-18(2,3)9-19(4,5)16(31)33-8-10(20)14(29)24-25-15(30)11(6-12(21)26)23-17(32)22-7-13(27)28/h10-11H,6-9,20H2,1-5H3,(H2,21,26)(H,24,29)(H,25,30)(H,27,28)(H2,22,23,32)
• InChIKey: FZRWBSRIZCPOJC-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 232.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid?

The IUPAC name of 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid (CID 123430413) is 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid.

What is the SMILES notation for 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid?

The canonical SMILES for 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid is CC(C)(C)CC(C)(C)C(=O)OCC(N)C(=O)NNC(=O)C(CC(N)=O)NC(=O)NCC(=O)O.

What is the InChIKey of 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid?

The InChIKey is FZRWBSRIZCPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O8/c1-18(2,3)9-19(4,5)16(31)33-8-10(20)14(29)24-25-15(30)11(6-12(21)26)23-17(32)22-7-13(27)28/h10-11H,6-9,20H2,1-5H3,(H2,21,26)(H,24,29)(H,25,30)(H,27,28)(H2,22,23,32).

What are the key properties of 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid?

2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid has a molecular weight of 474.52 g/mol, XLogP of -1.91, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-1-[2-[2-amino-3-(2,2,4,4-tetramethylpentanoyloxy)propanoyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 123430413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).