(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid

C11H11FN2O2 — CID 70376937

IUPAC(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid
SMILESN[C@@H](CC1(F)C=Nc2ccccc21)C(=O)O
InChIInChI=1S/C11H11FN2O2/c12-11(5-8(13)10(15)16)6-14-9-4-2-1-3-7(9)11/h1-4,6,8H,5,13H2,(H,15,16)/t8-,11?/m0/s1
InChIKeyXAICYPPAXYSXDB-YMNIQAILSA-N
MW222.22 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid

(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid (PubChem CID 70376937) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid
PubChem CID70376937
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid
SMILESN[C@@H](CC1(F)C=Nc2ccccc21)C(=O)O
InChIInChI=1S/C11H11FN2O2/c12-11(5-8(13)10(15)16)6-14-9-4-2-1-3-7(9)11/h1-4,6,8H,5,13H2,(H,15,16)/t8-,11?/m0/s1
InChIKeyXAICYPPAXYSXDB-YMNIQAILSA-N
XLogP1.37
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid (CID 70376937) is (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid is N[C@@H](CC1(F)C=Nc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid?
The InChIKey is XAICYPPAXYSXDB-YMNIQAILSA-N. The full InChI is InChI=1S/C11H11FN2O2/c12-11(5-8(13)10(15)16)6-14-9-4-2-1-3-7(9)11/h1-4,6,8H,5,13H2,(H,15,16)/t8-,11?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid?
(2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid has a molecular weight of 222.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-fluoroindol-3-yl)propanoic acid is sourced from PubChem (CID 70376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).