[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C24H27NO4 — CID 7229356

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)O[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-16(22(27)19-11-13-20(14-12-19)24(3,4)5)29-23(28)21(25-17(2)26)15-18-9-7-6-8-10-18/h6-16H,1-5H3,(H,25,26)/b21-15-/t16-/m0/s1
InChIKeyFHMVTZJMIWTZLN-NOEYKIMYSA-N
MW393.48 g/mol
LogP4.28
Rot. Bonds6

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229356) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7229356
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)O[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-16(22(27)19-11-13-20(14-12-19)24(3,4)5)29-23(28)21(25-17(2)26)15-18-9-7-6-8-10-18/h6-16H,1-5H3,(H,25,26)/b21-15-/t16-/m0/s1
InChIKeyFHMVTZJMIWTZLN-NOEYKIMYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229352
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284887
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554967
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555105
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
CID 55355029
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7229356) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)O[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is FHMVTZJMIWTZLN-NOEYKIMYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16(22(27)19-11-13-20(14-12-19)24(3,4)5)29-23(28)21(25-17(2)26)15-18-9-7-6-8-10-18/h6-16H,1-5H3,(H,25,26)/b21-15-/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).