tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate

C29H37NO6 — CID 54078209

IUPACtert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)NC(=Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO6/c1-27(2,3)35-25(32)29(7,8)22-16-14-20(15-17-22)18-23(30-26(33)36-28(4,5)6)24(31)34-19-21-12-10-9-11-13-21/h9-18H,19H2,1-8H3,(H,30,33)
InChIKeyMLFCHZMREVNCHL-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate

tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate (PubChem CID 54078209) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate
PubChem CID54078209
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Nametert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)NC(=Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO6/c1-27(2,3)35-25(32)29(7,8)22-16-14-20(15-17-22)18-23(30-26(33)36-28(4,5)6)24(31)34-19-21-12-10-9-11-13-21/h9-18H,19H2,1-8H3,(H,30,33)
InChIKeyMLFCHZMREVNCHL-UHFFFAOYSA-N
XLogP5.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate (CID 54078209) is tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate is CC(C)(C)OC(=O)NC(=Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate?
The InChIKey is MLFCHZMREVNCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-27(2,3)35-25(32)29(7,8)22-16-14-20(15-17-22)18-23(30-26(33)36-28(4,5)6)24(31)34-19-21-12-10-9-11-13-21/h9-18H,19H2,1-8H3,(H,30,33).
What are the key properties of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate?
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate has a molecular weight of 495.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]propanoate is sourced from PubChem (CID 54078209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).