[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C22H24N2O4 — CID 7555066

IUPAC[(2S)-1-[benzyl(methyl)amino]-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)N(C)Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(21(26)24(3)15-19-12-8-5-9-13-19)28-22(27)20(23-17(2)25)14-18-10-6-4-7-11-18/h4-14,16H,15H2,1-3H3,(H,23,25)/b20-14-/t16-/m0/s1
InChIKeyGFWYZRLEGIRYIB-IEOAWGNMSA-N
MW380.44 g/mol
LogP2.75
Rot. Bonds7

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

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7555066) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7555066
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-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)N(C)Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(21(26)24(3)15-19-12-8-5-9-13-19)28-22(27)20(23-17(2)25)14-18-10-6-4-7-11-18/h4-14,16H,15H2,1-3H3,(H,23,25)/b20-14-/t16-/m0/s1
InChIKeyGFWYZRLEGIRYIB-IEOAWGNMSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7555066) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-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)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is GFWYZRLEGIRYIB-IEOAWGNMSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(21(26)24(3)15-19-12-8-5-9-13-19)28-22(27)20(23-17(2)25)14-18-10-6-4-7-11-18/h4-14,16H,15H2,1-3H3,(H,23,25)/b20-14-/t16-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7555066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).