(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid

C14H19NO3 — CID 25158450

IUPAC(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyUFFPHPAGEHMRFF-LBPRGKRZSA-N
MW249.31 g/mol
LogP1.86
Rot. Bonds5

About (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (PubChem CID 25158450) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID25158450
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyUFFPHPAGEHMRFF-LBPRGKRZSA-N
XLogP1.86
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (CID 25158450) is (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is CC(C)=CCc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The InChIKey is UFFPHPAGEHMRFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 25158450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).