(3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid

C15H21N7O6 — CID 157388232

About (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid

(3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid (PubChem CID 157388232) has the molecular formula C15H21N7O6 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid
• PubChem CID: 157388232
• Molecular Formula: C15H21N7O6
• Molecular Weight: 395.38 g/mol
• Exact Mass: 395.16
• IUPAC Name: (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid
• SMILES: CC(=O)[C@H](CO)NC(=O)N[C@@H](CC(=O)O)c1nc([C@@H](N)Cc2cnc[nH]2)no1
• InChI: InChI=1S/C15H21N7O6/c1-7(24)11(5-23)20-15(27)19-10(3-12(25)26)14-21-13(22-28-14)9(16)2-8-4-17-6-18-8/h4,6,9-11,23H,2-3,5,16H2,1H3,(H,17,18)(H,25,26)(H2,19,20,27)/t9-,10-,11-/m0/s1
• InChIKey: BLRMYKQAABFNHR-DCAQKATOSA-N
• XLogP: -1.20
• TPSA: 209.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.38
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid (CID 157388232) is (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid is CC(=O)[C@H](CO)NC(=O)N[C@@H](CC(=O)O)c1nc([C@@H](N)Cc2cnc[nH]2)no1.

What is the InChIKey of (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid?

The InChIKey is BLRMYKQAABFNHR-DCAQKATOSA-N. The full InChI is InChI=1S/C15H21N7O6/c1-7(24)11(5-23)20-15(27)19-10(3-12(25)26)14-21-13(22-28-14)9(16)2-8-4-17-6-18-8/h4,6,9-11,23H,2-3,5,16H2,1H3,(H,17,18)(H,25,26)(H2,19,20,27)/t9-,10-,11-/m0/s1.

What are the key properties of (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid?

(3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 395.38 g/mol, XLogP of -1.20, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]-3-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 157388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).