3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid

C16H22FNO5 — CID 143522261

IUPAC3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid
SMILESCCCC(F)(CC)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-3-7-16(17,4-2)15(23)18-11(14(21)22)8-10-5-6-12(19)13(20)9-10/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyRTDQKIBQZSAAPX-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.13
Rot. Bonds8

About 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid

3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid (PubChem CID 143522261) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid
PubChem CID143522261
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid
SMILESCCCC(F)(CC)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-3-7-16(17,4-2)15(23)18-11(14(21)22)8-10-5-6-12(19)13(20)9-10/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyRTDQKIBQZSAAPX-UHFFFAOYSA-N
XLogP2.13
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid (CID 143522261) is 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid is CCCC(F)(CC)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid?
The InChIKey is RTDQKIBQZSAAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-3-7-16(17,4-2)15(23)18-11(14(21)22)8-10-5-6-12(19)13(20)9-10/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid?
3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid has a molecular weight of 327.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid is sourced from PubChem (CID 143522261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).