(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride

C40H71ClN4O11 — CID 162162485

About (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride

(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride (PubChem CID 162162485) has the molecular formula C40H71ClN4O11 and a molecular weight of 819.48 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride.

Molecular Properties

• Compound Name: (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride
• PubChem CID: 162162485
• Molecular Formula: C40H71ClN4O11
• Molecular Weight: 819.48 g/mol
• Exact Mass: 818.48
• IUPAC Name: (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.COC(=O)[C@H]1[NH2+]CC2C1C2(C)C.[Cl-]
• InChI: InChI=1S/C20H34N2O5.C11H21NO4.C9H15NO2.ClH/c1-18(2,3)14(21-17(25)27-19(4,5)6)15(23)22-10-11-12(20(11,7)8)13(22)16(24)26-9;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h11-14H,10H2,1-9H3,(H,21,25);7H,1-6H3,(H,12,15)(H,13,14);5-7,10H,4H2,1-3H3;1H/t11?,12?,13-,14+;7-;5?,6?,7-;/m010./s1
• InChIKey: HTLAQABPUPOZKT-YVBZJGKXSA-N
• XLogP: 0.97
• TPSA: 203.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.48
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride?

The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride (CID 162162485) is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride.

What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride?

The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride is CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.COC(=O)[C@H]1[NH2+]CC2C1C2(C)C.[Cl-].

What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride?

The InChIKey is HTLAQABPUPOZKT-YVBZJGKXSA-N. The full InChI is InChI=1S/C20H34N2O5.C11H21NO4.C9H15NO2.ClH/c1-18(2,3)14(21-17(25)27-19(4,5)6)15(23)22-10-11-12(20(11,7)8)13(22)16(24)26-9;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h11-14H,10H2,1-9H3,(H,21,25);7H,1-6H3,(H,12,15)(H,13,14);5-7,10H,4H2,1-3H3;1H/t11?,12?,13-,14+;7-;5?,6?,7-;/m010./s1.

What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride?

(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride has a molecular weight of 819.48 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methyl (2S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;chloride is sourced from PubChem (CID 162162485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).