3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid

C14H20FNO3 — CID 65058577

IUPAC3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc(F)cc1O
InChIInChI=1S/C14H20FNO3/c1-9(2)16(7-6-14(18)19)10(3)12-5-4-11(15)8-13(12)17/h4-5,8-10,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyRYLBUDFYJPTLHH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.78
Rot. Bonds6

About 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65058577) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65058577
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc(F)cc1O
InChIInChI=1S/C14H20FNO3/c1-9(2)16(7-6-14(18)19)10(3)12-5-4-11(15)8-13(12)17/h4-5,8-10,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyRYLBUDFYJPTLHH-UHFFFAOYSA-N
XLogP2.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65057113
2-[(2-amino-2-oxoethyl)-[1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]acetamide
CID 82979371
2-[1-(4-fluoro-2-hydroxyphenyl)ethyl-methylamino]acetamide
CID 82977734
2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol
CID 107871890
3-[1-naphthalen-1-ylethyl(propan-2-yl)amino]propanoic acid
CID 65057116
2-[1-(dibutylamino)ethyl]-5-fluorophenol
CID 82974153
2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
CID 82977411
4-[1-(2,4-dichlorophenyl)ethyl-propan-2-ylamino]butanoic acid
CID 65058438
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
3-[1-naphthalen-2-ylethyl(propan-2-yl)amino]propanoic acid
CID 65057412
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid (CID 65058577) is 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)c1ccc(F)cc1O.
What is the InChIKey of 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is RYLBUDFYJPTLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(2)16(7-6-14(18)19)10(3)12-5-4-11(15)8-13(12)17/h4-5,8-10,17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65058577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).