(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

C₁₁H₁₈N₆O₇ — CID 146393861

About (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 146393861) has the molecular formula C₁₁H₁₈N₆O₇ and a molecular weight of 346.30 g/mol. Its IUPAC name is (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
• PubChem CID: 146393861
• Molecular Formula: C₁₁H₁₈N₆O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.12
• IUPAC Name: (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CC(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1
• InChI: InChI=1S/C11H18N6O7/c12-4(2-18)8-16-9(24-17-8)5(1-7(13)20)14-11(23)15-6(3-19)10(21)22/h4-6,18-19H,1-3,12H2,(H2,13,20)(H,21,22)(H2,14,15,23)/t4-,5?,6-/m0/s1
• InChIKey: AANDQBSCCCDMIV-BZWZBFKDSA-N
• XLogP: -3.28
• TPSA: 226.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.30
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (CID 146393861) is (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is NC(=O)CC(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1.

What is the InChIKey of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?

The InChIKey is AANDQBSCCCDMIV-BZWZBFKDSA-N. The full InChI is InChI=1S/C11H18N6O7/c12-4(2-18)8-16-9(24-17-8)5(1-7(13)20)14-11(23)15-6(3-19)10(21)22/h4-6,18-19H,1-3,12H2,(H2,13,20)(H,21,22)(H2,14,15,23)/t4-,5?,6-/m0/s1.

What are the key properties of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?

(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 346.30 g/mol, XLogP of -3.28, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146393861 — identifiers, structure, computed properties (public domain)

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