2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid

C13H26N6O6S — CID 78163982

About 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid

2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid (PubChem CID 78163982) has the molecular formula C13H26N6O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
• PubChem CID: 78163982
• Molecular Formula: C13H26N6O6S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.16
• IUPAC Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(N)CN(C)NC(=O)C(CC(N)=O)NC(=S)NC(CO)C(=O)O
• InChI: InChI=1S/C13H26N6O6S/c1-6(21)7(14)4-19(2)18-11(23)8(3-10(15)22)16-13(26)17-9(5-20)12(24)25/h6-9,20-21H,3-5,14H2,1-2H3,(H2,15,22)(H,18,23)(H,24,25)(H2,16,17,26)
• InChIKey: MVCMPQXNZPQYQB-UHFFFAOYSA-N
• XLogP: -4.19
• TPSA: 203.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	-4.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid (CID 78163982) is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid is CC(O)C(N)CN(C)NC(=O)C(CC(N)=O)NC(=S)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?

The InChIKey is MVCMPQXNZPQYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O6S/c1-6(21)7(14)4-19(2)18-11(23)8(3-10(15)22)16-13(26)17-9(5-20)12(24)25/h6-9,20-21H,3-5,14H2,1-2H3,(H2,15,22)(H,18,23)(H,24,25)(H2,16,17,26).

What are the key properties of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid?

2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid has a molecular weight of 394.45 g/mol, XLogP of -4.19, 11 rotatable bonds, 8 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-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 78163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).