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

C112H184N12O33S3 — CID 159740259

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;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
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.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]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C
InChIInChI=1S/C20H28N2O4.2C17H20N2O3.2C10H19NO5S.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;2*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;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;2*5-8,10-11H,4,9H2,1-3H3,(H,18,20);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+;2*10-,11+;7-,8+;7-,8-;;;;;;/m01101....../s1
InChIKeyNCJCPWFPZWJXRH-QDHGBDAVSA-N
MW2322.96 g/mol
LogP16.43
Rot. Bonds22

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;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

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 (PubChem CID 159740259) has the molecular formula C112H184N12O33S3 and a molecular weight of 2322.96 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;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.

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;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
PubChem CID159740259
Molecular FormulaC112H184N12O33S3
Molecular Weight2322.96 g/mol
Exact Mass2321.23
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;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
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.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]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O[C@@H]1C
InChIInChI=1S/C20H28N2O4.2C17H20N2O3.2C10H19NO5S.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;2*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;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;2*5-8,10-11H,4,9H2,1-3H3,(H,18,20);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+;2*10-,11+;7-,8+;7-,8-;;;;;;/m01101....../s1
InChIKeyNCJCPWFPZWJXRH-QDHGBDAVSA-N
XLogP16.43
TPSA600.22 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002322.96
LogP ≤ 516.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

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;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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 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.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]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;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?
The InChIKey is NCJCPWFPZWJXRH-QDHGBDAVSA-N. The full InChI is InChI=1S/C20H28N2O4.2C17H20N2O3.2C10H19NO5S.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;2*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;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;2*5-8,10-11H,4,9H2,1-3H3,(H,18,20);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+;2*10-,11+;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;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?
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 has a molecular weight of 2322.96 g/mol, XLogP of 16.43, 22 rotatable bonds, 8 hydrogen bond donors, and 38 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;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 is sourced from PubChem (CID 159740259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).