methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

C20H28N2O6 — CID 154928797

IUPACmethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C20H28N2O6/c1-7-12-27-19(25)22(5)16(17(23)26-6)13-14-8-10-15(11-9-14)21-18(24)28-20(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,21,24)
InChIKeyDQJKWQCYNOTECW-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.37
Rot. Bonds7

About methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (PubChem CID 154928797) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
PubChem CID154928797
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C20H28N2O6/c1-7-12-27-19(25)22(5)16(17(23)26-6)13-14-8-10-15(11-9-14)21-18(24)28-20(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,21,24)
InChIKeyDQJKWQCYNOTECW-UHFFFAOYSA-N
XLogP3.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 157332982
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (CID 154928797) is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is C=CCOC(=O)N(C)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The InChIKey is DQJKWQCYNOTECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-7-12-27-19(25)22(5)16(17(23)26-6)13-14-8-10-15(11-9-14)21-18(24)28-20(2,3)4/h7-11,16H,1,12-13H2,2-6H3,(H,21,24).
What are the key properties of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate has a molecular weight of 392.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is sourced from PubChem (CID 154928797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).