[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C20H33N3O6 — CID 88566153

IUPAC[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCNC(=O)C(C)(C)CC
InChIInChI=1S/C20H33N3O6/c1-7-15(24)28-13-20(6,14-29-16(25)8-2)23-18(27)22-12-10-11-21-17(26)19(4,5)9-3/h7-8H,1-2,9-14H2,3-6H3,(H,21,26)(H2,22,23,27)
InChIKeyAXFHFKVVXCRAKN-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.45
Rot. Bonds13

About [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 88566153) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID88566153
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCNC(=O)C(C)(C)CC
InChIInChI=1S/C20H33N3O6/c1-7-15(24)28-13-20(6,14-29-16(25)8-2)23-18(27)22-12-10-11-21-17(26)19(4,5)9-3/h7-8H,1-2,9-14H2,3-6H3,(H,21,26)(H2,22,23,27)
InChIKeyAXFHFKVVXCRAKN-UHFFFAOYSA-N
XLogP1.45
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59460229
[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166864861
2-[2-(2,2-dimethylbutanoylamino)ethoxy]ethyl prop-2-enoate
CID 170223606
2-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoylamino]ethyl prop-2-enoate
CID 144910587
[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 159512630
[2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59460234
N-(4-aminobutyl)-2,2-dimethylbutanamide
CID 62677618
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
N-(3-methoxypropyl)-2,2-dimethylbutanamide
CID 4634900
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 88566153) is [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCNC(=O)C(C)(C)CC.
What is the InChIKey of [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is AXFHFKVVXCRAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-7-15(24)28-13-20(6,14-29-16(25)8-2)23-18(27)22-12-10-11-21-17(26)19(4,5)9-3/h7-8H,1-2,9-14H2,3-6H3,(H,21,26)(H2,22,23,27).
What are the key properties of [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 1.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 88566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).