acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid

C11H24N6O8S — CID 145150719

About acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid

acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid (PubChem CID 145150719) has the molecular formula C11H24N6O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 145150719
• Molecular Formula: C11H24N6O8S
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.14
• IUPAC Name: acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(N)=O.CC(O)C(NS(O)(O)NCc1nc(C(N)CO)no1)C(=O)O
• InChI: InChI=1S/C9H19N5O7S.C2H5NO/c1-4(16)7(9(17)18)14-22(19,20)11-2-6-12-8(13-21-6)5(10)3-15;1-2(3)4/h4-5,7,11,14-16,19-20H,2-3,10H2,1H3,(H,17,18);1H3,(H2,3,4)
• InChIKey: LMYJTYRFHRRVDN-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 250.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid (CID 145150719) is acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid is CC(N)=O.CC(O)C(NS(O)(O)NCc1nc(C(N)CO)no1)C(=O)O.

What is the InChIKey of acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?

The InChIKey is LMYJTYRFHRRVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O7S.C2H5NO/c1-4(16)7(9(17)18)14-22(19,20)11-2-6-12-8(13-21-6)5(10)3-15;1-2(3)4/h4-5,7,11,14-16,19-20H,2-3,10H2,1H3,(H,17,18);1H3,(H2,3,4).

What are the key properties of acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid?

acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid has a molecular weight of 400.41 g/mol, XLogP of -2.35, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;2-[[[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]-dihydroxy-λ4-sulfanyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).