2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

C12H22N6O8 — CID 78155357

About 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 78155357) has the molecular formula C12H22N6O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 78155357
• Molecular Formula: C12H22N6O8
• Molecular Weight: 378.34 g/mol
• Exact Mass: 378.15
• IUPAC Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)NC(CC(N)=O)C(=O)NNC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C12H22N6O8/c1-4(20)8(11(24)25)16-12(26)15-6(2-7(14)21)10(23)18-17-9(22)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,17,22)(H,18,23)(H,24,25)(H2,15,16,26)
• InChIKey: NJASRIPIAOCWFU-UHFFFAOYSA-N
• XLogP: -5.17
• TPSA: 246.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.34
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	9
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-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (CID 78155357) is 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NC(CC(N)=O)C(=O)NNC(=O)C(N)CO)C(=O)O.

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

The InChIKey is NJASRIPIAOCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O8/c1-4(20)8(11(24)25)16-12(26)15-6(2-7(14)21)10(23)18-17-9(22)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,17,22)(H,18,23)(H,24,25)(H2,15,16,26).

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

2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 378.34 g/mol, XLogP of -5.17, 9 rotatable bonds, 9 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-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 78155357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).