(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid

C13H15NO3 — CID 2167075

IUPAC(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17)/b9-8+
InChIKeyUZMRICJRXBFDHL-CMDGGOBGSA-N
MW233.27 g/mol
LogP1.38
Rot. Bonds6

About (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid

(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid (PubChem CID 2167075) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
PubChem CID2167075
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17)/b9-8+
InChIKeyUZMRICJRXBFDHL-CMDGGOBGSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid (CID 2167075) is (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NCCCc1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
The InChIKey is UZMRICJRXBFDHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17)/b9-8+.
What are the key properties of (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid?
(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid is sourced from PubChem (CID 2167075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).