(2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid

C11H22N8O6S — CID 145150682

About (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid (PubChem CID 145150682) has the molecular formula C11H22N8O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
• PubChem CID: 145150682
• Molecular Formula: C11H22N8O6S
• Molecular Weight: 394.41 g/mol
• Exact Mass: 394.14
• IUPAC Name: (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
• SMILES: NC(N)=NCCC[C@H](N)c1noc(CNS(=O)(=O)N[C@@H](CO)C(=O)O)n1
• InChI: InChI=1S/C11H22N8O6S/c12-6(2-1-3-15-11(13)14)9-17-8(25-18-9)4-16-26(23,24)19-7(5-20)10(21)22/h6-7,16,19-20H,1-5,12H2,(H,21,22)(H4,13,14,15)/t6-,7-/m0/s1
• InChIKey: CPRFUEMTDFSPNV-BQBZGAKWSA-N
• XLogP: -3.51
• TPSA: 245.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid (CID 145150682) is (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid is NC(N)=NCCC[C@H](N)c1noc(CNS(=O)(=O)N[C@@H](CO)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?

The InChIKey is CPRFUEMTDFSPNV-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H22N8O6S/c12-6(2-1-3-15-11(13)14)9-17-8(25-18-9)4-16-26(23,24)19-7(5-20)10(21)22/h6-7,16,19-20H,1-5,12H2,(H,21,22)(H4,13,14,15)/t6-,7-/m0/s1.

What are the key properties of (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid?

(2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid has a molecular weight of 394.41 g/mol, XLogP of -3.51, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145150682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).