[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C23H23NO4 — CID 7554967

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-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)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H23NO4/c1-15(22(26)20-12-11-18-9-6-10-19(18)14-20)28-23(27)21(24-16(2)25)13-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25)/b21-13-/t15-/m0/s1
InChIKeyXIBAOQIYIMTGCM-MNAFEPAFSA-N
MW377.44 g/mol
LogP3.47
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7554967) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7554967
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-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)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H23NO4/c1-15(22(26)20-12-11-18-9-6-10-19(18)14-20)28-23(27)21(24-16(2)25)13-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25)/b21-13-/t15-/m0/s1
InChIKeyXIBAOQIYIMTGCM-MNAFEPAFSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.47
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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Launch Full Analysis

Related Compounds

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229356
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229352
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884722
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284794
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485349
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555105
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109404
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229306
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705045

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7554967) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-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)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is XIBAOQIYIMTGCM-MNAFEPAFSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15(22(26)20-12-11-18-9-6-10-19(18)14-20)28-23(27)21(24-16(2)25)13-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25)/b21-13-/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7554967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).