2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid

C12H22N6O5S2 — CID 166862835

About 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid

2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid (PubChem CID 166862835) has the molecular formula C12H22N6O5S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid
• PubChem CID: 166862835
• Molecular Formula: C12H22N6O5S2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.11
• IUPAC Name: 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid
• SMILES: CSCC(N)c1noc(C(CC(N)=O)NSNC(C(=O)O)C(C)O)n1
• InChI: InChI=1S/C12H22N6O5S2/c1-5(19)9(12(21)22)18-25-17-7(3-8(14)20)11-15-10(16-23-11)6(13)4-24-2/h5-7,9,17-19H,3-4,13H2,1-2H3,(H2,14,20)(H,21,22)
• InChIKey: RREMBISPLRIRTM-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 189.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid (CID 166862835) is 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid is CSCC(N)c1noc(C(CC(N)=O)NSNC(C(=O)O)C(C)O)n1.

What is the InChIKey of 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid?

The InChIKey is RREMBISPLRIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O5S2/c1-5(19)9(12(21)22)18-25-17-7(3-8(14)20)11-15-10(16-23-11)6(13)4-24-2/h5-7,9,17-19H,3-4,13H2,1-2H3,(H2,14,20)(H,21,22).

What are the key properties of 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid?

2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid has a molecular weight of 394.48 g/mol, XLogP of -1.07, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 166862835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).