(1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C19H27N3O4 — CID 170166593

About (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 170166593) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 170166593
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CC(C)(C)C(Nc1ccc(=O)[nH]c1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
• InChI: InChI=1S/C19H27N3O4/c1-18(2,3)15(21-10-6-7-12(23)20-8-10)16(24)22-9-11-13(19(11,4)5)14(22)17(25)26/h6-8,11,13-15,21H,9H2,1-5H3,(H,20,23)(H,25,26)/t11-,13-,14-,15?/m0/s1
• InChIKey: SNSZPUZPJOENAB-YMYGFNRBSA-N
• XLogP: 1.77
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 170166593) is (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)C(Nc1ccc(=O)[nH]c1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is SNSZPUZPJOENAB-YMYGFNRBSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-18(2,3)15(21-10-6-7-12(23)20-8-10)16(24)22-9-11-13(19(11,4)5)14(22)17(25)26/h6-8,11,13-15,21H,9H2,1-5H3,(H,20,23)(H,25,26)/t11-,13-,14-,15?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[3,3-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 170166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).