(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid

C13H15NO4 — CID 141246345

IUPAC(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccc(O)cc1C)C(=O)O
InChIInChI=1S/C13H15NO4/c1-3-12(16)14-11(13(17)18)7-9-4-5-10(15)6-8(9)2/h3-6,11,15H,1,7H2,2H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyKIXKSBARMUDNTG-NSHDSACASA-N
MW249.27 g/mol
LogP1.00
Rot. Bonds5

About (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid

(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid (PubChem CID 141246345) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
PubChem CID141246345
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccc(O)cc1C)C(=O)O
InChIInChI=1S/C13H15NO4/c1-3-12(16)14-11(13(17)18)7-9-4-5-10(15)6-8(9)2/h3-6,11,15H,1,7H2,2H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyKIXKSBARMUDNTG-NSHDSACASA-N
XLogP1.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.00
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 (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid (CID 141246345) is (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)N[C@@H](Cc1ccc(O)cc1C)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is KIXKSBARMUDNTG-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-12(16)14-11(13(17)18)7-9-4-5-10(15)6-8(9)2/h3-6,11,15H,1,7H2,2H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid?
(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 141246345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).