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

C18H31N3O5 — CID 169194206

About (1R,2S,5S)-3-[(2S)-3-(dimethylamino)-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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 169194206) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3-(dimethylamino)-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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 169194206
• Molecular Formula: C18H31N3O5
• Molecular Weight: 369.46 g/mol
• Exact Mass: 369.23
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CN(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/C18H31N3O5/c1-17(2,3)26-16(25)19-11(9-20(6)7)14(22)21-8-10-12(18(10,4)5)13(21)15(23)24/h10-13H,8-9H2,1-7H3,(H,19,25)(H,23,24)/t10-,11-,12-,13-/m0/s1
• InChIKey: ISDUBQCUTNTLQG-CYDGBPFRSA-N
• XLogP: 1.01
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.46
LogP ≤ 5	1.01
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-(dimethylamino)-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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 169194206) is (1R,2S,5S)-3-[(2S)-3-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CN(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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is ISDUBQCUTNTLQG-CYDGBPFRSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-17(2,3)26-16(25)19-11(9-20(6)7)14(22)21-8-10-12(18(10,4)5)13(21)15(23)24/h10-13H,8-9H2,1-7H3,(H,19,25)(H,23,24)/t10-,11-,12-,13-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3-(dimethylamino)-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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 1.01, 5 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-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 169194206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).