[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C20H19ClN2O4 — CID 7229306

IUPAC[(2S)-1-(3-chloroanilino)-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)Nc1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-13(19(25)23-17-10-6-9-16(21)12-17)27-20(26)18(22-14(2)24)11-15-7-4-3-5-8-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-11-/t13-/m0/s1
InChIKeyRIKYKXUZTOSGMK-FHNWIRHTSA-N
MW386.84 g/mol
LogP3.39
Rot. Bonds6

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

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229306) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7229306
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[(2S)-1-(3-chloroanilino)-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)Nc1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-13(19(25)23-17-10-6-9-16(21)12-17)27-20(26)18(22-14(2)24)11-15-7-4-3-5-8-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-11-/t13-/m0/s1
InChIKeyRIKYKXUZTOSGMK-FHNWIRHTSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(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
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 46620983
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 132968572
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229376
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7229306) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-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)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is RIKYKXUZTOSGMK-FHNWIRHTSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-13(19(25)23-17-10-6-9-16(21)12-17)27-20(26)18(22-14(2)24)11-15-7-4-3-5-8-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-11-/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 386.84 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).