(1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H28N2O4 — CID 101424666

About (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101424666) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 101424666
• Molecular Formula: C17H28N2O4
• Molecular Weight: 324.42 g/mol
• Exact Mass: 324.20
• IUPAC Name: (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CC(C)(C)NC(=O)[C@@H](N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2)C(C)(C)C
• InChI: InChI=1S/C17H28N2O4/c1-16(2,3)13(14(20)19-17(4,5)6)18-12-10-8-7-9(23-10)11(12)15(21)22/h7-13,18H,1-6H3,(H,19,20)(H,21,22)/t9-,10+,11-,12+,13-/m1/s1
• InChIKey: LISOPVXXGFAYAB-RXGFPQBGSA-N
• XLogP: 1.31
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.42
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101424666) is (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)NC(=O)[C@@H](N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2)C(C)(C)C.

What is the InChIKey of (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is LISOPVXXGFAYAB-RXGFPQBGSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-16(2,3)13(14(20)19-17(4,5)6)18-12-10-8-7-9(23-10)11(12)15(21)22/h7-13,18H,1-6H3,(H,19,20)(H,21,22)/t9-,10+,11-,12+,13-/m1/s1.

What are the key properties of (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101424666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).