(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid

C16H21NO4 — CID 11652223

IUPAC(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyYHKFAYFIUKFOFG-HNNXBMFYSA-N
MW291.35 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid

(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid (PubChem CID 11652223) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
PubChem CID11652223
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyYHKFAYFIUKFOFG-HNNXBMFYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
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-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid (CID 11652223) is (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?
The InChIKey is YHKFAYFIUKFOFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 11652223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).