[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211

C9H8AtF2NO2 — CID 86279563

IUPAC[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
SMILESN[C@@H](Cc1cc(F)c([211At])c(F)c1)C(=O)O
InChIInChI=1S/C9H8AtF2NO2/c10-8-5(11)1-4(2-6(8)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)/t7-/m0/s1/i10+1
InChIKeyRFPVYSYNHKGIGR-AKOQEDMSSA-N
MW411.15 g/mol
LogP0.09
Rot. Bonds3

About [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211

[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211 (PubChem CID 86279563) has the molecular formula C9H8AtF2NO2 and a molecular weight of 411.15 g/mol. Its IUPAC name is [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211.

Molecular Properties

Compound Name[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
PubChem CID86279563
Molecular FormulaC9H8AtF2NO2
Molecular Weight411.15 g/mol
Exact Mass411.04
IUPAC Name[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
SMILESN[C@@H](Cc1cc(F)c([211At])c(F)c1)C(=O)O
InChIInChI=1S/C9H8AtF2NO2/c10-8-5(11)1-4(2-6(8)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)/t7-/m0/s1/i10+1
InChIKeyRFPVYSYNHKGIGR-AKOQEDMSSA-N
XLogP0.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
CID 117115180
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
CID 117443881
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid
CID 115003704
2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid
CID 117492329
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211?
The IUPAC name of [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211 (CID 86279563) is [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211.
What is the SMILES notation for [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211?
The canonical SMILES for [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211 is N[C@@H](Cc1cc(F)c([211At])c(F)c1)C(=O)O.
What is the InChIKey of [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211?
The InChIKey is RFPVYSYNHKGIGR-AKOQEDMSSA-N. The full InChI is InChI=1S/C9H8AtF2NO2/c10-8-5(11)1-4(2-6(8)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)/t7-/m0/s1/i10+1.
What are the key properties of [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211?
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211 has a molecular weight of 411.15 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211 is sourced from PubChem (CID 86279563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).