(2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride

C74H109Cl2N5O23 — CID 158659901

About (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride

(2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride (PubChem CID 158659901) has the molecular formula C74H109Cl2N5O23 and a molecular weight of 1507.60 g/mol. Its IUPAC name is (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride
• PubChem CID: 158659901
• Molecular Formula: C74H109Cl2N5O23
• Molecular Weight: 1507.60 g/mol
• Exact Mass: 1505.69
• IUPAC Name: (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride
• SMILES: CC(C)[C@@H](N)C(N)=O.CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)C[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H29NO8.C23H37NO6.C16H26O4.C7H4ClNO4.C5H12N2O.ClH/c1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-13(2)7-8-17-22(5,30-17)20-19(27-6)16(9-10-23(20)12-28-23)29-18(25)11-15(14(3)4)21(24)26;1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-3(2)4(6)5(7)8;/h5-9,17-20H,10-13H2,1-4H3;7,14-17,19-20H,8-12H2,1-6H3,(H2,24,26);5,11-14,17H,6-9H2,1-4H3;1-4H;3-4H,6H2,1-2H3,(H2,7,8);1H/t17-,18-,19-,20-,22+,23+;15-,16-,17-,19-,20-,22+,23+;11-,12-,13-,14-,15+,16+;;4-;/m111.1./s1
• InChIKey: ZPBWAYZHFOTKBH-OELRSXEYSA-N
• XLogP: 11.20
• TPSA: 409.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.60
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride?

The IUPAC name of (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride (CID 158659901) is (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride.

What is the SMILES notation for (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride?

The canonical SMILES for (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride is CC(C)[C@@H](N)C(N)=O.CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)C[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride?

The InChIKey is ZPBWAYZHFOTKBH-OELRSXEYSA-N. The full InChI is InChI=1S/C23H29NO8.C23H37NO6.C16H26O4.C7H4ClNO4.C5H12N2O.ClH/c1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-13(2)7-8-17-22(5,30-17)20-19(27-6)16(9-10-23(20)12-28-23)29-18(25)11-15(14(3)4)21(24)26;1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-3(2)4(6)5(7)8;/h5-9,17-20H,10-13H2,1-4H3;7,14-17,19-20H,8-12H2,1-6H3,(H2,24,26);5,11-14,17H,6-9H2,1-4H3;1-4H;3-4H,6H2,1-2H3,(H2,7,8);1H/t17-,18-,19-,20-,22+,23+;15-,16-,17-,19-,20-,22+,23+;11-,12-,13-,14-,15+,16+;;4-;/m111.1./s1.

What are the key properties of (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride?

(2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride has a molecular weight of 1507.60 g/mol, XLogP of 11.20, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-methylbutanamide;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-carbamoyl-4-methylpentanoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride is sourced from PubChem (CID 158659901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).