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

C14H16N2O4 — CID 5338228

IUPAC2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-9(14(19)20)15-13(18)12(16-10(2)17)8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b12-8-
InChIKeyREDPLVIOXBHSRP-WQLSENKSSA-N
MW276.29 g/mol
LogP0.75
Rot. Bonds5

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

2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 5338228) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID5338228
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-9(14(19)20)15-13(18)12(16-10(2)17)8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b12-8-
InChIKeyREDPLVIOXBHSRP-WQLSENKSSA-N
XLogP0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid (CID 5338228) is 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid is CC(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is REDPLVIOXBHSRP-WQLSENKSSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(14(19)20)15-13(18)12(16-10(2)17)8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b12-8-.
What are the key properties of 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 5338228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).