4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide

C110H180N12O33S3 — CID 158201112

IUPAC4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide
SMILESC.CC(=O)C(C)C(N)=O.CC(O)C(C)CN.CC(O)C(C)CNC(=O)OC(C)(C)C.CC1CN(C(=O)OC(C)(C)C)S(=O)OC1C.CCOC(=O)C(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)[C@@H](C)CNC)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@H](C)CNC3=O.C[C@@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)cc3n2[C@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C
InChIInChI=1S/C20H28N2O4.C17H20N2O3.C15H16N2O3.2C10H19NO5S.C10H19NO4S.C10H21NO3.C7H12O3.C5H9NO2.C5H13NO.CH4/c1-6-25-19(23)16-9-8-15-10-18(20(24)26-7-2)22(17(15)11-16)14(4)13(3)12-21-5;1-4-22-17(21)13-6-5-12-7-15-16(20)18-9-10(2)11(3)19(15)14(12)8-13;1-8-7-16-14(18)13-5-10-3-4-11(15(19)20)6-12(10)17(13)9(8)2;2*1-7-6-11(9(12)15-10(3,4)5)17(13,14)16-8(7)2;1-7-6-11(16(13)15-8(7)2)9(12)14-10(3,4)5;1-7(8(2)12)6-11-9(13)14-10(3,4)5;1-4-10-7(9)5(2)6(3)8;1-3(4(2)7)5(6)8;1-4(3-6)5(2)7;/h8-11,13-14,21H,6-7,12H2,1-5H3;5-8,10-11H,4,9H2,1-3H3,(H,18,20);3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20);2*7-8H,6H2,1-5H3;7-8H,6H2,1-5H3;7-8,12H,6H2,1-5H3,(H,11,13);5H,4H2,1-3H3;3H,1-2H3,(H2,6,8);4-5,7H,3,6H2,1-2H3;1H4/t13-,14+;10-,11+;8-,9+;7-,8+;7-,8-;;;;;;/m01101....../s1
InChIKeyGAYGICSJALDANY-ICCBBMHOSA-N
MW2294.90 g/mol
LogP15.95
Rot. Bonds21

About 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide

4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide (PubChem CID 158201112) has the molecular formula C110H180N12O33S3 and a molecular weight of 2294.90 g/mol. Its IUPAC name is 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide.

Molecular Properties

Compound Name4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide
PubChem CID158201112
Molecular FormulaC110H180N12O33S3
Molecular Weight2294.90 g/mol
Exact Mass2293.19
IUPAC Name4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide
SMILESC.CC(=O)C(C)C(N)=O.CC(O)C(C)CN.CC(O)C(C)CNC(=O)OC(C)(C)C.CC1CN(C(=O)OC(C)(C)C)S(=O)OC1C.CCOC(=O)C(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)[C@@H](C)CNC)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@H](C)CNC3=O.C[C@@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)cc3n2[C@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C
InChIInChI=1S/C20H28N2O4.C17H20N2O3.C15H16N2O3.2C10H19NO5S.C10H19NO4S.C10H21NO3.C7H12O3.C5H9NO2.C5H13NO.CH4/c1-6-25-19(23)16-9-8-15-10-18(20(24)26-7-2)22(17(15)11-16)14(4)13(3)12-21-5;1-4-22-17(21)13-6-5-12-7-15-16(20)18-9-10(2)11(3)19(15)14(12)8-13;1-8-7-16-14(18)13-5-10-3-4-11(15(19)20)6-12(10)17(13)9(8)2;2*1-7-6-11(9(12)15-10(3,4)5)17(13,14)16-8(7)2;1-7-6-11(16(13)15-8(7)2)9(12)14-10(3,4)5;1-7(8(2)12)6-11-9(13)14-10(3,4)5;1-4-10-7(9)5(2)6(3)8;1-3(4(2)7)5(6)8;1-4(3-6)5(2)7;/h8-11,13-14,21H,6-7,12H2,1-5H3;5-8,10-11H,4,9H2,1-3H3,(H,18,20);3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20);2*7-8H,6H2,1-5H3;7-8H,6H2,1-5H3;7-8,12H,6H2,1-5H3,(H,11,13);5H,4H2,1-3H3;3H,1-2H3,(H2,6,8);4-5,7H,3,6H2,1-2H3;1H4/t13-,14+;10-,11+;8-,9+;7-,8+;7-,8-;;;;;;/m01101....../s1
InChIKeyGAYGICSJALDANY-ICCBBMHOSA-N
XLogP15.95
TPSA611.22 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002294.90
LogP ≤ 515.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide with MolForge

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Related Compounds

13-cyclohexyl-6-N-[2-(dimethylamino)ethyl]-10-N-(dimethylsulfamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;13-cyclohexyl-6-(3-hydroxypiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;bis(13-cyclohexyl-6-(piperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid)
CID 90794168
CID 157947412
CID 157947412
tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 158094854
Tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid
CID 158423657
3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
CID 158887699
tert-butyl N-(diethylsulfamoyl)carbamate;bis(13-cyclohexyl-N-(diethylsulfamoyl)-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide);13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;[ethyl(sulfamoyl)amino]ethane
CID 158907309
CID 159055114
CID 159055114
tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 159118920
8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid
CID 159327013
8-acetyl-1'-methylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-1-one;8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-1-one;tert-butyl 4-(aminomethyl)-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-ethyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-ethyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethyl 6-acetyl-1-[[1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-4-yl]methyl]indole-2-carboxylate;piperidine-4-carbonitrile
CID 159631109
4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;bis(ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate);ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide
CID 159740259
diethyl 1-(2-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 160004361

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide?
The IUPAC name of 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide (CID 158201112) is 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide.
What is the SMILES notation for 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide?
The canonical SMILES for 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide is C.CC(=O)C(C)C(N)=O.CC(O)C(C)CN.CC(O)C(C)CNC(=O)OC(C)(C)C.CC1CN(C(=O)OC(C)(C)C)S(=O)OC1C.CCOC(=O)C(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)[C@@H](C)CNC)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@H](C)CNC3=O.C[C@@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)cc3n2[C@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C.
What is the InChIKey of 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide?
The InChIKey is GAYGICSJALDANY-ICCBBMHOSA-N. The full InChI is InChI=1S/C20H28N2O4.C17H20N2O3.C15H16N2O3.2C10H19NO5S.C10H19NO4S.C10H21NO3.C7H12O3.C5H9NO2.C5H13NO.CH4/c1-6-25-19(23)16-9-8-15-10-18(20(24)26-7-2)22(17(15)11-16)14(4)13(3)12-21-5;1-4-22-17(21)13-6-5-12-7-15-16(20)18-9-10(2)11(3)19(15)14(12)8-13;1-8-7-16-14(18)13-5-10-3-4-11(15(19)20)6-12(10)17(13)9(8)2;2*1-7-6-11(9(12)15-10(3,4)5)17(13,14)16-8(7)2;1-7-6-11(16(13)15-8(7)2)9(12)14-10(3,4)5;1-7(8(2)12)6-11-9(13)14-10(3,4)5;1-4-10-7(9)5(2)6(3)8;1-3(4(2)7)5(6)8;1-4(3-6)5(2)7;/h8-11,13-14,21H,6-7,12H2,1-5H3;5-8,10-11H,4,9H2,1-3H3,(H,18,20);3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20);2*7-8H,6H2,1-5H3;7-8H,6H2,1-5H3;7-8,12H,6H2,1-5H3,(H,11,13);5H,4H2,1-3H3;3H,1-2H3,(H2,6,8);4-5,7H,3,6H2,1-2H3;1H4/t13-,14+;10-,11+;8-,9+;7-,8+;7-,8-;;;;;;/m01101....../s1.
What are the key properties of 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide?
4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide has a molecular weight of 2294.90 g/mol, XLogP of 15.95, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide is sourced from PubChem (CID 158201112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).