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

C11H15N3O6 — CID 127037660

IUPAC(3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESN[C@@H](CCC(=O)N1C[C@@H]2ON=C(C(=O)O)[C@@H]2C1)C(=O)O
InChIInChI=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+/m1/s1
InChIKeyVGUGMBYMNOAWGC-VQVTYTSYSA-N
MW285.26 g/mol
LogP-1.52
Rot. Bonds5

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

(3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (PubChem CID 127037660) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
PubChem CID127037660
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESN[C@@H](CCC(=O)N1C[C@@H]2ON=C(C(=O)O)[C@@H]2C1)C(=O)O
InChIInChI=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+/m1/s1
InChIKeyVGUGMBYMNOAWGC-VQVTYTSYSA-N
XLogP-1.52
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (CID 127037660) is (3aS,6aR)-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 (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for (3aS,6aR)-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]2ON=C(C(=O)O)[C@@H]2C1)C(=O)O.
What is the InChIKey of (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The InChIKey is VGUGMBYMNOAWGC-VQVTYTSYSA-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+/m1/s1.
What are the key properties of (3aS,6aR)-5-[(4S)-4-amino-4-carboxybutanoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
(3aS,6aR)-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 (3aS,6aR)-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 127037660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).