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

C21H22N2O4 — CID 24978657

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(20(25)22-14-18-11-7-4-8-12-18)27-21(26)19(23-16(2)24)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,25)(H,23,24)/b19-13-
InChIKeyPJPRVAIANQQOMV-UYRXBGFRSA-N
MW366.42 g/mol
LogP2.41
Rot. Bonds7

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

[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 24978657) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID24978657
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(20(25)22-14-18-11-7-4-8-12-18)27-21(26)19(23-16(2)24)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,25)(H,23,24)/b19-13-
InChIKeyPJPRVAIANQQOMV-UYRXBGFRSA-N
XLogP2.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 24978657) is [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is PJPRVAIANQQOMV-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(20(25)22-14-18-11-7-4-8-12-18)27-21(26)19(23-16(2)24)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,25)(H,23,24)/b19-13-.
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 24978657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).