2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid

C12H24N6O6S — CID 78164227

About 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid

2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 78164227) has the molecular formula C12H24N6O6S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
• PubChem CID: 78164227
• Molecular Formula: C12H24N6O6S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.15
• IUPAC Name: 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(N)C(=S)NNCC(CC(N)=O)NC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C12H24N6O6S/c1-5(20)9(14)10(25)18-15-3-6(2-8(13)21)16-12(24)17-7(4-19)11(22)23/h5-7,9,15,19-20H,2-4,14H2,1H3,(H2,13,21)(H,18,25)(H,22,23)(H2,16,17,24)
• InChIKey: WWLFLPLFEVVWHS-UHFFFAOYSA-N
• XLogP: -3.90
• TPSA: 212.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	9
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-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid (CID 78164227) is 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid is CC(O)C(N)C(=S)NNCC(CC(N)=O)NC(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?

The InChIKey is WWLFLPLFEVVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O6S/c1-5(20)9(14)10(25)18-15-3-6(2-8(13)21)16-12(24)17-7(4-19)11(22)23/h5-7,9,15,19-20H,2-4,14H2,1H3,(H2,13,21)(H,18,25)(H,22,23)(H2,16,17,24).

What are the key properties of 2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?

2-[[4-amino-1-[2-(2-amino-3-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 380.43 g/mol, XLogP of -3.90, 11 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-hydroxybutanethioyl)hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 78164227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).