(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid

C11H11FN2O2 — CID 177451224

IUPAC(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cccc([18F])c12)C(=O)O
InChIInChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1/i12-1
InChIKeyDEBQMEYEKKWIKC-JUZQRKEFSA-N
MW221.22 g/mol
LogP1.26
Rot. Bonds3

About (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 177451224) has the molecular formula C11H11FN2O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
PubChem CID177451224
Molecular FormulaC11H11FN2O2
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cccc([18F])c12)C(=O)O
InChIInChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1/i12-1
InChIKeyDEBQMEYEKKWIKC-JUZQRKEFSA-N
XLogP1.26
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 122499510
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
CID 55270399
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid (CID 177451224) is (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2cccc([18F])c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is DEBQMEYEKKWIKC-JUZQRKEFSA-N. The full InChI is InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1/i12-1.
What are the key properties of (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 221.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 177451224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).