(1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C19H33N3O5 — CID 169193290

About (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 169193290) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 169193290
• Molecular Formula: C19H33N3O5
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.24
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
• InChI: InChI=1S/C19H33N3O5/c1-8-21(7)10-12(20-17(26)27-18(2,3)4)15(23)22-9-11-13(19(11,5)6)14(22)16(24)25/h11-14H,8-10H2,1-7H3,(H,20,26)(H,24,25)/t11-,12-,13-,14-/m0/s1
• InChIKey: DMNWRQNRKLMKJJ-XUXIUFHCSA-N
• XLogP: 1.40
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 169193290) is (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CCN(C)C[C@H](NC(=O)OC(C)(C)C)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-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is DMNWRQNRKLMKJJ-XUXIUFHCSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-8-21(7)10-12(20-17(26)27-18(2,3)4)15(23)22-9-11-13(19(11,5)6)14(22)16(24)25/h11-14H,8-10H2,1-7H3,(H,20,26)(H,24,25)/t11-,12-,13-,14-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 169193290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).