[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine

C10H9AtF2N2O4 — CID 178095758

IUPAC[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine
SMILESCOc1c(F)c(F)c(C(N)C(=O)O)c(C(N)=O)c1[At]
InChIInChI=1S/C10H9AtF2N2O4/c1-19-8-4(11)2(9(15)16)3(5(12)6(8)13)7(14)10(17)18/h7H,14H2,1H3,(H2,15,16)(H,17,18)
InChIKeyYYBOJZUQOUNNQA-UHFFFAOYSA-N
MW469.19 g/mol
LogP-0.67
Rot. Bonds4

About [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine

[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine (PubChem CID 178095758) has the molecular formula C10H9AtF2N2O4 and a molecular weight of 469.19 g/mol. Its IUPAC name is [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine.

Molecular Properties

Compound Name[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine
PubChem CID178095758
Molecular FormulaC10H9AtF2N2O4
Molecular Weight469.19 g/mol
Exact Mass469.04
IUPAC Name[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine
SMILESCOc1c(F)c(F)c(C(N)C(=O)O)c(C(N)=O)c1[At]
InChIInChI=1S/C10H9AtF2N2O4/c1-19-8-4(11)2(9(15)16)3(5(12)6(8)13)7(14)10(17)18/h7H,14H2,1H3,(H2,15,16)(H,17,18)
InChIKeyYYBOJZUQOUNNQA-UHFFFAOYSA-N
XLogP-0.67
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.19
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid
CID 10016658
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
CID 117421018
2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid
CID 117377798
(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
CID 66513035
2-amino-2-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)acetic acid
CID 117413952
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
(1R)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517791
(1S)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517790
2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309144
2-amino-2-(6-chloro-2,3,4-trimethoxyphenyl)acetic acid
CID 117441313
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457

Frequently Asked Questions

What is the IUPAC name of [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine?
The IUPAC name of [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine (CID 178095758) is [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine.
What is the SMILES notation for [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine?
The canonical SMILES for [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine is COc1c(F)c(F)c(C(N)C(=O)O)c(C(N)=O)c1[At].
What is the InChIKey of [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine?
The InChIKey is YYBOJZUQOUNNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9AtF2N2O4/c1-19-8-4(11)2(9(15)16)3(5(12)6(8)13)7(14)10(17)18/h7H,14H2,1H3,(H2,15,16)(H,17,18).
What are the key properties of [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine?
[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine has a molecular weight of 469.19 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine is sourced from PubChem (CID 178095758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).