bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate

C27H32N2O5 — CID 175100564

IUPACbis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate
SMILESC=C(C)C(=O)NC(C)C(OC(=O)OC(c1ccccc1)C(C)NC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-17(2)25(30)28-19(5)23(21-13-9-7-10-14-21)33-27(32)34-24(22-15-11-8-12-16-22)20(6)29-26(31)18(3)4/h7-16,19-20,23-24H,1,3H2,2,4-6H3,(H,28,30)(H,29,31)
InChIKeyIQAJMKAFFVPTFE-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.78
Rot. Bonds10

About bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate

bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate (PubChem CID 175100564) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate
PubChem CID175100564
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namebis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate
SMILESC=C(C)C(=O)NC(C)C(OC(=O)OC(c1ccccc1)C(C)NC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C27H32N2O5/c1-17(2)25(30)28-19(5)23(21-13-9-7-10-14-21)33-27(32)34-24(22-15-11-8-12-16-22)20(6)29-26(31)18(3)4/h7-16,19-20,23-24H,1,3H2,2,4-6H3,(H,28,30)(H,29,31)
InChIKeyIQAJMKAFFVPTFE-UHFFFAOYSA-N
XLogP4.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
CID 101364759
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(2-methyl-1-phenylpropyl) N-propan-2-ylcarbamate
CID 101083275
2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
CID 19065609
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate?
The IUPAC name of bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate (CID 175100564) is bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate?
The canonical SMILES for bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate is C=C(C)C(=O)NC(C)C(OC(=O)OC(c1ccccc1)C(C)NC(=O)C(=C)C)c1ccccc1.
What is the InChIKey of bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate?
The InChIKey is IQAJMKAFFVPTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(2)25(30)28-19(5)23(21-13-9-7-10-14-21)33-27(32)34-24(22-15-11-8-12-16-22)20(6)29-26(31)18(3)4/h7-16,19-20,23-24H,1,3H2,2,4-6H3,(H,28,30)(H,29,31).
What are the key properties of bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate?
bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate has a molecular weight of 464.56 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate is sourced from PubChem (CID 175100564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).