(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid

C9H9F2NO2 — CID 716295

IUPAC(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyPRAWYXDDKCVZTL-QMMMGPOBSA-N
MW201.17 g/mol
LogP0.92
Rot. Bonds3

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

(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid (PubChem CID 716295) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
PubChem CID716295
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyPRAWYXDDKCVZTL-QMMMGPOBSA-N
XLogP0.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid (CID 716295) is (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid is N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid?
The InChIKey is PRAWYXDDKCVZTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid?
(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid has a molecular weight of 201.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 716295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).