sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate

C52H100ClN8NaO22 — CID 159004434

IUPACsodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)OC(=O)NO.CCN(CC)C(=O)Cl.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ONC(=O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/2C14H26N2O6.C10H20N2O4.C5H10ClNO.C5H11NO3.C4H6O2.Na.H/c2*1-7-15(8-2)12(18)22-16(10-9-11(17)20-6)13(19)21-14(3,4)5;1-6-12(7-2)9(14)16-11-8(13)15-10(3,4)5;1-3-7(4-2)5(6)8;1-5(2,3)9-4(7)6-8;1-3-4(5)6-2;;/h2*7-10H2,1-6H3;6-7H2,1-5H3,(H,11,13);3-4H2,1-2H3;8H,1-3H3,(H,6,7);3H,1H2,2H3;;/q;;;;;;+1;-1
InChIKeyHAFFXYQMXMMESO-UHFFFAOYSA-N
MW1247.85 g/mol
LogP6.31
Rot. Bonds15

About sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate

sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate (PubChem CID 159004434) has the molecular formula C52H100ClN8NaO22 and a molecular weight of 1247.85 g/mol. Its IUPAC name is sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate.

Molecular Properties

Compound Namesodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate
PubChem CID159004434
Molecular FormulaC52H100ClN8NaO22
Molecular Weight1247.85 g/mol
Exact Mass1246.65
IUPAC Namesodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)OC(=O)NO.CCN(CC)C(=O)Cl.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ONC(=O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/2C14H26N2O6.C10H20N2O4.C5H10ClNO.C5H11NO3.C4H6O2.Na.H/c2*1-7-15(8-2)12(18)22-16(10-9-11(17)20-6)13(19)21-14(3,4)5;1-6-12(7-2)9(14)16-11-8(13)15-10(3,4)5;1-3-7(4-2)5(6)8;1-5(2,3)9-4(7)6-8;1-3-4(5)6-2;;/h2*7-10H2,1-6H3;6-7H2,1-5H3,(H,11,13);3-4H2,1-2H3;8H,1-3H3,(H,6,7);3H,1H2,2H3;;/q;;;;;;+1;-1
InChIKeyHAFFXYQMXMMESO-UHFFFAOYSA-N
XLogP6.31
TPSA343.80 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.85
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate with MolForge

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Related Compounds

3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118225036
[[3-(methylamino)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] N,N-diethylcarbamate
CID 163604170
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate
CID 20566212
tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate
CID 162029543
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
methyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 62028503
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
bis(methyl prop-2-enoate);propane
CID 160610529
ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
CID 84557596

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate?
The IUPAC name of sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate (CID 159004434) is sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate.
What is the SMILES notation for sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate?
The canonical SMILES for sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate is C=CC(=O)OC.CC(C)(C)OC(=O)NO.CCN(CC)C(=O)Cl.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ON(CCC(=O)OC)C(=O)OC(C)(C)C.CCN(CC)C(=O)ONC(=O)OC(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate?
The InChIKey is HAFFXYQMXMMESO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26N2O6.C10H20N2O4.C5H10ClNO.C5H11NO3.C4H6O2.Na.H/c2*1-7-15(8-2)12(18)22-16(10-9-11(17)20-6)13(19)21-14(3,4)5;1-6-12(7-2)9(14)16-11-8(13)15-10(3,4)5;1-3-7(4-2)5(6)8;1-5(2,3)9-4(7)6-8;1-3-4(5)6-2;;/h2*7-10H2,1-6H3;6-7H2,1-5H3,(H,11,13);3-4H2,1-2H3;8H,1-3H3,(H,6,7);3H,1H2,2H3;;/q;;;;;;+1;-1.
What are the key properties of sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate?
sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate has a molecular weight of 1247.85 g/mol, XLogP of 6.31, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-hydroxycarbamate;N,N-diethylcarbamoyl chloride;hydride;bis(methyl 3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate);[(2-methylpropan-2-yl)oxycarbonylamino] N,N-diethylcarbamate;methyl prop-2-enoate is sourced from PubChem (CID 159004434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).