(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid

C13H13NO4 — CID 127027006

IUPAC(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO4/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/b7-4+,14-8+/t11-/m0/s1
InChIKeyRMLRAUDITJTSBO-UIFMFDQJSA-N
MW247.25 g/mol
LogP1.70
Rot. Bonds6

About (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid

(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid (PubChem CID 127027006) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid
PubChem CID127027006
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO4/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/b7-4+,14-8+/t11-/m0/s1
InChIKeyRMLRAUDITJTSBO-UIFMFDQJSA-N
XLogP1.70
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid (CID 127027006) is (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid is O=C(O)C[C@H](/N=C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid?
The InChIKey is RMLRAUDITJTSBO-UIFMFDQJSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/b7-4+,14-8+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid?
(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid has a molecular weight of 247.25 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid is sourced from PubChem (CID 127027006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).