tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate

C61H108N4O18 — CID 158166639

IUPACtert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate
SMILESC.C.CC(C)C[C@@H](OCC(=O)c1cccc(C(=O)CO[C@H](CC(C)C)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.CO.NN.O
InChIInChI=1S/C30H46O8.C18H23NO5.C10H21NO3.CH4O.2CH4.H4N2.H2O/c1-19(2)14-25(27(33)37-29(5,6)7)35-17-23(31)21-12-11-13-22(16-21)24(32)18-36-26(15-20(3)4)28(34)38-30(8,9)10;1-11(2)10-14(17(22)23-18(3,4)5)24-19-15(20)12-8-6-7-9-13(12)16(19)21;1-7(2)6-8(14-11)9(12)13-10(3,4)5;1-2;;;1-2;/h11-13,16,19-20,25-26H,14-15,17-18H2,1-10H3;6-9,11,14H,10H2,1-5H3;7-8H,6,11H2,1-5H3;2H,1H3;2*1H4;1-2H2;1H2/t25-,26-;14-;8-;;;;;/m111...../s1
InChIKeyXCTXXCVCAAFVAM-ROOWEAQYSA-N
MW1185.54 g/mol
LogP9.08
Rot. Bonds23

About tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate

tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate (PubChem CID 158166639) has the molecular formula C61H108N4O18 and a molecular weight of 1185.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate.

Molecular Properties

Compound Nametert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate
PubChem CID158166639
Molecular FormulaC61H108N4O18
Molecular Weight1185.54 g/mol
Exact Mass1184.77
IUPAC Nametert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate
SMILESC.C.CC(C)C[C@@H](OCC(=O)c1cccc(C(=O)CO[C@H](CC(C)C)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.CO.NN.O
InChIInChI=1S/C30H46O8.C18H23NO5.C10H21NO3.CH4O.2CH4.H4N2.H2O/c1-19(2)14-25(27(33)37-29(5,6)7)35-17-23(31)21-12-11-13-22(16-21)24(32)18-36-26(15-20(3)4)28(34)38-30(8,9)10;1-11(2)10-14(17(22)23-18(3,4)5)24-19-15(20)12-8-6-7-9-13(12)16(19)21;1-7(2)6-8(14-11)9(12)13-10(3,4)5;1-2;;;1-2;/h11-13,16,19-20,25-26H,14-15,17-18H2,1-10H3;6-9,11,14H,10H2,1-5H3;7-8H,6,11H2,1-5H3;2H,1H3;2*1H4;1-2H2;1H2/t25-,26-;14-;8-;;;;;/m111...../s1
InChIKeyXCTXXCVCAAFVAM-ROOWEAQYSA-N
XLogP9.08
TPSA343.43 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.54
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate with MolForge

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
CID 85158774
(2R)-2-aminooxy-4-methyl-N-(2-methylpropyl)pentanamide;N,N'-bis[[(2R)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxy]pentanediamide;(E)-N,N'-bis[[(2R)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxy]pent-2-enediamide;(2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methyl-N-(2-methylpropyl)pentanamide;hydrazine;methanol;hydrate
CID 161391761
tert-butyl 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
CID 130419116
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate
CID 130407014
tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol
CID 160891998
tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 129250759
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
CID 11179458
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
CID 130407035
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate?
The IUPAC name of tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate (CID 158166639) is tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate.
What is the SMILES notation for tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate?
The canonical SMILES for tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate is C.C.CC(C)C[C@@H](OCC(=O)c1cccc(C(=O)CO[C@H](CC(C)C)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON)C(=O)OC(C)(C)C.CC(C)C[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.CO.NN.O.
What is the InChIKey of tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate?
The InChIKey is XCTXXCVCAAFVAM-ROOWEAQYSA-N. The full InChI is InChI=1S/C30H46O8.C18H23NO5.C10H21NO3.CH4O.2CH4.H4N2.H2O/c1-19(2)14-25(27(33)37-29(5,6)7)35-17-23(31)21-12-11-13-22(16-21)24(32)18-36-26(15-20(3)4)28(34)38-30(8,9)10;1-11(2)10-14(17(22)23-18(3,4)5)24-19-15(20)12-8-6-7-9-13(12)16(19)21;1-7(2)6-8(14-11)9(12)13-10(3,4)5;1-2;;;1-2;/h11-13,16,19-20,25-26H,14-15,17-18H2,1-10H3;6-9,11,14H,10H2,1-5H3;7-8H,6,11H2,1-5H3;2H,1H3;2*1H4;1-2H2;1H2/t25-,26-;14-;8-;;;;;/m111...../s1.
What are the key properties of tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate?
tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate has a molecular weight of 1185.54 g/mol, XLogP of 9.08, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-aminooxy-4-methylpentanoate;tert-butyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoate;tert-butyl (2R)-4-methyl-2-[2-[3-[2-[(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]oxyacetyl]phenyl]-2-oxoethoxy]pentanoate;hydrazine;methane;methanol;hydrate is sourced from PubChem (CID 158166639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).