(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

C13H24N6O5 — CID 167150148

About (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 167150148) has the molecular formula C13H24N6O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
• PubChem CID: 167150148
• Molecular Formula: C13H24N6O5
• Molecular Weight: 344.37 g/mol
• Exact Mass: 344.18
• IUPAC Name: (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
• SMILES: NCCCCC[C@H](N)c1noc(CNC(=O)N[C@@H](CO)C(=O)O)n1
• InChI: InChI=1S/C13H24N6O5/c14-5-3-1-2-4-8(15)11-18-10(24-19-11)6-16-13(23)17-9(7-20)12(21)22/h8-9,20H,1-7,14-15H2,(H,21,22)(H2,16,17,23)/t8-,9-/m0/s1
• InChIKey: APFNJSAWQJNBMP-IUCAKERBSA-N
• XLogP: -1.17
• TPSA: 189.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.37
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (CID 167150148) is (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is NCCCCC[C@H](N)c1noc(CNC(=O)N[C@@H](CO)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?

The InChIKey is APFNJSAWQJNBMP-IUCAKERBSA-N. The full InChI is InChI=1S/C13H24N6O5/c14-5-3-1-2-4-8(15)11-18-10(24-19-11)6-16-13(23)17-9(7-20)12(21)22/h8-9,20H,1-7,14-15H2,(H,21,22)(H2,16,17,23)/t8-,9-/m0/s1.

What are the key properties of (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?

(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 344.37 g/mol, XLogP of -1.17, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167150148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).