[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine

C13H15AtF2N2O4 — CID 178096057

IUPAC[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
SMILESCOc1c(F)c([At])c(C(=O)N(C)C)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C13H15AtF2N2O4/c1-18(2)12(19)7-5(4-6(17)13(20)21)9(15)11(22-3)10(16)8(7)14/h6H,4,17H2,1-3H3,(H,20,21)
InChIKeyAWAKAYGIIDRESJ-UHFFFAOYSA-N
MW511.27 g/mol
LogP-0.20
Rot. Bonds5

About [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine

[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine (PubChem CID 178096057) has the molecular formula C13H15AtF2N2O4 and a molecular weight of 511.27 g/mol. Its IUPAC name is [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine.

Molecular Properties

Compound Name[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
PubChem CID178096057
Molecular FormulaC13H15AtF2N2O4
Molecular Weight511.27 g/mol
Exact Mass511.09
IUPAC Name[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
SMILESCOc1c(F)c([At])c(C(=O)N(C)C)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C13H15AtF2N2O4/c1-18(2)12(19)7-5(4-6(17)13(20)21)9(15)11(22-3)10(16)8(7)14/h6H,4,17H2,1-3H3,(H,20,21)
InChIKeyAWAKAYGIIDRESJ-UHFFFAOYSA-N
XLogP-0.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine with MolForge

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Related Compounds

2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
CID 178095727
CID 178095727
CID 178095883
CID 178095883
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine?
The IUPAC name of [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine (CID 178096057) is [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine.
What is the SMILES notation for [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine?
The canonical SMILES for [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine is COc1c(F)c([At])c(C(=O)N(C)C)c(CC(N)C(=O)O)c1F.
What is the InChIKey of [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine?
The InChIKey is AWAKAYGIIDRESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15AtF2N2O4/c1-18(2)12(19)7-5(4-6(17)13(20)21)9(15)11(22-3)10(16)8(7)14/h6H,4,17H2,1-3H3,(H,20,21).
What are the key properties of [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine?
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine has a molecular weight of 511.27 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine is sourced from PubChem (CID 178096057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).