3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid

C14H16N2O4 — CID 6449054

IUPAC3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(17)16-12(9-11-5-3-2-4-6-11)14(20)15-8-7-13(18)19/h2-6,9H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)/b12-9-
InChIKeyHBRIEWKCLCBIIL-XFXZXTDPSA-N
MW276.29 g/mol
LogP0.75
Rot. Bonds6

About 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 6449054) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID6449054
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(17)16-12(9-11-5-3-2-4-6-11)14(20)15-8-7-13(18)19/h2-6,9H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)/b12-9-
InChIKeyHBRIEWKCLCBIIL-XFXZXTDPSA-N
XLogP0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid (CID 6449054) is 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid is CC(=O)N/C(=C\c1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is HBRIEWKCLCBIIL-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(17)16-12(9-11-5-3-2-4-6-11)14(20)15-8-7-13(18)19/h2-6,9H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)/b12-9-.
What are the key properties of 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6449054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).