(3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid

C₁₁H₁₅N₃O₆ — CID 127037661

About (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid

(3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (PubChem CID 127037661) has the molecular formula C₁₁H₁₅N₃O₆ and a molecular weight of 285.26 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
• PubChem CID: 127037661
• Molecular Formula: C₁₁H₁₅N₃O₆
• Molecular Weight: 285.26 g/mol
• Exact Mass: 285.10
• IUPAC Name: (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
• SMILES: N[C@@H](CCC(=O)N1C[C@@H]2C(C(=O)O)=NO[C@@H]2C1)C(=O)O
• InChI: InChI=1S/C11H15N3O6/c12-6(10(16)17)1-2-8(15)14-3-5-7(4-14)20-13-9(5)11(18)19/h5-7H,1-4,12H2,(H,16,17)(H,18,19)/t5-,6-,7+/m0/s1
• InChIKey: VGUGMBYMNOAWGC-LYFYHCNISA-N
• XLogP: -1.52
• TPSA: 142.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.26
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?

The IUPAC name of (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (CID 127037661) is (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid.

What is the SMILES notation for (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?

The canonical SMILES for (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid is N[C@@H](CCC(=O)N1C[C@@H]2C(C(=O)O)=NO[C@@H]2C1)C(=O)O.

What is the InChIKey of (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?

The InChIKey is VGUGMBYMNOAWGC-LYFYHCNISA-N. The full InChI is InChI=1S/C11H15N3O6/c12-6(10(16)17)1-2-8(15)14-3-5-7(4-14)20-13-9(5)11(18)19/h5-7H,1-4,12H2,(H,16,17)(H,18,19)/t5-,6-,7+/m0/s1.

What are the key properties of (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?

(3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of -1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 127037661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127037661 — identifiers, structure, computed properties (public domain)

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