tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate

C24H29NO4 — CID 71120229

IUPACtert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1ccc(/C=C(\N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c1-23(2,3)29-22(27)24(4,5)19-13-11-17(12-14-19)15-20(25)21(26)28-16-18-9-7-6-8-10-18/h6-15H,16,25H2,1-5H3/b20-15-
InChIKeyBRXXDWQHSANFME-HKWRFOASSA-N
MW395.50 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate

tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate (PubChem CID 71120229) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate
PubChem CID71120229
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1ccc(/C=C(\N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c1-23(2,3)29-22(27)24(4,5)19-13-11-17(12-14-19)15-20(25)21(26)28-16-18-9-7-6-8-10-18/h6-15H,16,25H2,1-5H3/b20-15-
InChIKeyBRXXDWQHSANFME-HKWRFOASSA-N
XLogP4.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate (CID 71120229) is tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)c1ccc(/C=C(\N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate?
The InChIKey is BRXXDWQHSANFME-HKWRFOASSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2,3)29-22(27)24(4,5)19-13-11-17(12-14-19)15-20(25)21(26)28-16-18-9-7-6-8-10-18/h6-15H,16,25H2,1-5H3/b20-15-.
What are the key properties of tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate?
tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate has a molecular weight of 395.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(Z)-2-amino-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 71120229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).