(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid

C14H17N7O6 — CID 122542131

About (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122542131) has the molecular formula C14H17N7O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 122542131
• Molecular Formula: C14H17N7O6
• Molecular Weight: 379.33 g/mol
• Exact Mass: 379.12
• IUPAC Name: (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc(-c2cnccn2)o1)C(=O)O
• InChI: InChI=1S/C14H17N7O6/c1-6(22)10(13(24)25)19-14(26)18-7(4-9(15)23)11-20-21-12(27-11)8-5-16-2-3-17-8/h2-3,5-7,10,22H,4H2,1H3,(H2,15,23)(H,24,25)(H2,18,19,26)/t6?,7-,10-/m0/s1
• InChIKey: FQAXMNWDINGSGZ-MXMVMAASSA-N
• XLogP: -1.42
• TPSA: 206.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.33
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122542131) is (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc(-c2cnccn2)o1)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid?

The InChIKey is FQAXMNWDINGSGZ-MXMVMAASSA-N. The full InChI is InChI=1S/C14H17N7O6/c1-6(22)10(13(24)25)19-14(26)18-7(4-9(15)23)11-20-21-12(27-11)8-5-16-2-3-17-8/h2-3,5-7,10,22H,4H2,1H3,(H2,15,23)(H,24,25)(H2,18,19,26)/t6?,7-,10-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid?

(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 379.33 g/mol, XLogP of -1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122542131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).