benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione

C92H158N12O35 — CID 160668501

About benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione

benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione (PubChem CID 160668501) has the molecular formula C92H158N12O35 and a molecular weight of 1992.32 g/mol. Its IUPAC name is benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione
• PubChem CID: 160668501
• Molecular Formula: C92H158N12O35
• Molecular Weight: 1992.32 g/mol
• Exact Mass: 1991.10
• IUPAC Name: benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione
• SMILES: C.C.C.C.C.C.C.C1CCOC1.CC(C)[N+](=O)[O-].COC(=O)C(N)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)C(N)C(C)(C)[N+](=O)[O-].COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)N.COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)[N+](=O)[O-].O=C(O)OCc1ccccc1.O=C1CCC(=O)N1.O=CC(=O)O
• InChI: InChI=1S/C19H28N2O6.C14H18N2O6.C14H20N2O4.C11H22N2O4.C8H8O3.C6H12N2O4.C4H5NO2.C4H8O.C3H7NO2.C2H2O3.7CH4/c1-18(2,3)27-17(24)21-19(4,5)14(15(22)25-6)20-16(23)26-12-13-10-8-7-9-11-13;1-14(2,16(19)20)11(12(17)21-3)15-13(18)22-9-10-7-5-4-6-8-10;1-14(2,15)11(12(17)19-3)16-13(18)20-9-10-7-5-4-6-8-10;1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6;9-8(10)11-6-7-4-2-1-3-5-7;1-6(2,8(10)11)4(7)5(9)12-3;6-3-1-2-4(7)5-3;1-2-4-5-3-1;1-3(2)4(5)6;3-1-2(4)5;;;;;;;/h7-11,14H,12H2,1-6H3,(H,20,23)(H,21,24);4-8,11H,9H2,1-3H3,(H,15,18);4-8,11H,9,15H2,1-3H3,(H,16,18);7H,12H2,1-6H3,(H,13,15);1-5H,6H2,(H,9,10);4H,7H2,1-3H3;1-2H2,(H,5,6,7);1-4H2;3H,1-2H3;1H,(H,4,5);7*1H4
• InChIKey: RMPXDDBFMJOHAB-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 686.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.32
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione?

The IUPAC name of benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione (CID 160668501) is benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione.

What is the SMILES notation for benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione?

The canonical SMILES for benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione is C.C.C.C.C.C.C.C1CCOC1.CC(C)[N+](=O)[O-].COC(=O)C(N)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)C(N)C(C)(C)[N+](=O)[O-].COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)N.COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)[N+](=O)[O-].O=C(O)OCc1ccccc1.O=C1CCC(=O)N1.O=CC(=O)O.

What is the InChIKey of benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione?

The InChIKey is RMPXDDBFMJOHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6.C14H18N2O6.C14H20N2O4.C11H22N2O4.C8H8O3.C6H12N2O4.C4H5NO2.C4H8O.C3H7NO2.C2H2O3.7CH4/c1-18(2,3)27-17(24)21-19(4,5)14(15(22)25-6)20-16(23)26-12-13-10-8-7-9-11-13;1-14(2,16(19)20)11(12(17)21-3)15-13(18)22-9-10-7-5-4-6-8-10;1-14(2,15)11(12(17)19-3)16-13(18)20-9-10-7-5-4-6-8-10;1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6;9-8(10)11-6-7-4-2-1-3-5-7;1-6(2,8(10)11)4(7)5(9)12-3;6-3-1-2-4(7)5-3;1-2-4-5-3-1;1-3(2)4(5)6;3-1-2(4)5;;;;;;;/h7-11,14H,12H2,1-6H3,(H,20,23)(H,21,24);4-8,11H,9H2,1-3H3,(H,15,18);4-8,11H,9,15H2,1-3H3,(H,16,18);7H,12H2,1-6H3,(H,13,15);1-5H,6H2,(H,9,10);4H,7H2,1-3H3;1-2H2,(H,5,6,7);1-4H2;3H,1-2H3;1H,(H,4,5);7*1H4.

What are the key properties of benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione?

benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione has a molecular weight of 1992.32 g/mol, XLogP of 12.29, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl hydrogen carbonate;methane;methyl 2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl 2-amino-3-methyl-3-nitrobutanoate;methyl 3-amino-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoate;methyl 3-methyl-3-nitro-2-(phenylmethoxycarbonylamino)butanoate;2-nitropropane;oxaldehydic acid;oxolane;pyrrolidine-2,5-dione is sourced from PubChem (CID 160668501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).