(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

C13H15NO4 — CID 7909375

IUPAC(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(13(16)17)14-12(15)8-5-10-3-6-11(18-2)7-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-5+/t9-/m0/s1
InChIKeyWUVZUPQRHXCIKE-QRJSTWQJSA-N
MW249.27 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 7909375) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID7909375
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(13(16)17)14-12(15)8-5-10-3-6-11(18-2)7-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-5+/t9-/m0/s1
InChIKeyWUVZUPQRHXCIKE-QRJSTWQJSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
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 (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 7909375) is (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is WUVZUPQRHXCIKE-QRJSTWQJSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(13(16)17)14-12(15)8-5-10-3-6-11(18-2)7-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-5+/t9-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 7909375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).