tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate

C42H82N2O10 — CID 175839981

IUPACtert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate
SMILESCC(C)(C)N(C(=O)O)C(C)(CO)CO.CCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H63NO6.C9H19NO4/c1-7-9-11-13-15-17-19-21-23-25-29(35)38-27-33(6,34-31(37)40-32(3,4)5)28-39-30(36)26-24-22-20-18-16-14-12-10-8-2;1-8(2,3)10(7(13)14)9(4,5-11)6-12/h7-28H2,1-6H3,(H,34,37);11-12H,5-6H2,1-4H3,(H,13,14)
InChIKeyGARZJHRPIVWUIU-UHFFFAOYSA-N
MW775.12 g/mol
LogP9.71
Rot. Bonds28

About tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate

tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate (PubChem CID 175839981) has the molecular formula C42H82N2O10 and a molecular weight of 775.12 g/mol. Its IUPAC name is tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate.

Molecular Properties

Compound Nametert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate
PubChem CID175839981
Molecular FormulaC42H82N2O10
Molecular Weight775.12 g/mol
Exact Mass774.60
IUPAC Nametert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate
SMILESCC(C)(C)N(C(=O)O)C(C)(CO)CO.CCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H63NO6.C9H19NO4/c1-7-9-11-13-15-17-19-21-23-25-29(35)38-27-33(6,34-31(37)40-32(3,4)5)28-39-30(36)26-24-22-20-18-16-14-12-10-8-2;1-8(2,3)10(7(13)14)9(4,5-11)6-12/h7-28H2,1-6H3,(H,34,37);11-12H,5-6H2,1-4H3,(H,13,14)
InChIKeyGARZJHRPIVWUIU-UHFFFAOYSA-N
XLogP9.71
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.12
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate?
The IUPAC name of tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate (CID 175839981) is tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate.
What is the SMILES notation for tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate?
The canonical SMILES for tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate is CC(C)(C)N(C(=O)O)C(C)(CO)CO.CCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate?
The InChIKey is GARZJHRPIVWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO6.C9H19NO4/c1-7-9-11-13-15-17-19-21-23-25-29(35)38-27-33(6,34-31(37)40-32(3,4)5)28-39-30(36)26-24-22-20-18-16-14-12-10-8-2;1-8(2,3)10(7(13)14)9(4,5-11)6-12/h7-28H2,1-6H3,(H,34,37);11-12H,5-6H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate?
tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate has a molecular weight of 775.12 g/mol, XLogP of 9.71, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1,3-dihydroxy-2-methylpropan-2-yl)carbamic acid;[3-dodecanoyloxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] dodecanoate is sourced from PubChem (CID 175839981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).