2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate

C25H48N2O5 — CID 88941520

IUPAC2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NC(C)(C)C(C)COC(C)(C)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C25H48N2O5/c1-18(2)20(28)30-16-14-26-21(29)27-24(9,10)19(3)17-32-25(11,12)23(7,8)13-15-31-22(4,5)6/h19H,1,13-17H2,2-12H3,(H2,26,27,29)
InChIKeySXQDTHPBHBBCAV-UHFFFAOYSA-N
MW456.67 g/mol
LogP4.85
Rot. Bonds13

About 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate

2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 88941520) has the molecular formula C25H48N2O5 and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
PubChem CID88941520
Molecular FormulaC25H48N2O5
Molecular Weight456.67 g/mol
Exact Mass456.36
IUPAC Name2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NC(C)(C)C(C)COC(C)(C)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C25H48N2O5/c1-18(2)20(28)30-16-14-26-21(29)27-24(9,10)19(3)17-32-25(11,12)23(7,8)13-15-31-22(4,5)6/h19H,1,13-17H2,2-12H3,(H2,26,27,29)
InChIKeySXQDTHPBHBBCAV-UHFFFAOYSA-N
XLogP4.85
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-amine
CID 89018610
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59903020
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate
CID 20643869
2-[2-[(2-ethyl-2-methylpentanoyl)amino]ethylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 130348448
2-[(methoxycarbonylamino)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 166799947
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoic acid
CID 87085903
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate (CID 88941520) is 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)NC(C)(C)C(C)COC(C)(C)C(C)(C)CCOC(C)(C)C.
What is the InChIKey of 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is SXQDTHPBHBBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O5/c1-18(2)20(28)30-16-14-26-21(29)27-24(9,10)19(3)17-32-25(11,12)23(7,8)13-15-31-22(4,5)6/h19H,1,13-17H2,2-12H3,(H2,26,27,29).
What are the key properties of 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 456.67 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88941520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).