(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid

C9H9F2NO3 — CID 170341128

IUPAC(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@](F)(C(=O)O)C(F)c1ccc(O)cc1
InChIInChI=1S/C9H9F2NO3/c10-7(9(11,12)8(14)15)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7?,9-/m0/s1
InChIKeyRSYOWLQXQKXMSA-NETXQHHPSA-N
MW217.17 g/mol
LogP1.11
Rot. Bonds3

About (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 170341128) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
PubChem CID170341128
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@](F)(C(=O)O)C(F)c1ccc(O)cc1
InChIInChI=1S/C9H9F2NO3/c10-7(9(11,12)8(14)15)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7?,9-/m0/s1
InChIKeyRSYOWLQXQKXMSA-NETXQHHPSA-N
XLogP1.11
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid (CID 170341128) is (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid is N[C@](F)(C(=O)O)C(F)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RSYOWLQXQKXMSA-NETXQHHPSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-7(9(11,12)8(14)15)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 170341128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).