2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid

C12H14F2N2O4 — CID 178095812

IUPAC2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1c(C)c(C(N)=O)c(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C12H14F2N2O4/c1-4-7(11(16)17)5(3-6(15)12(18)19)8(13)9(14)10(4)20-2/h6H,3,15H2,1-2H3,(H2,16,17)(H,18,19)
InChIKeyJEAGDIASFLELOX-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.34
Rot. Bonds5

About 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid

2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid (PubChem CID 178095812) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
PubChem CID178095812
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1c(C)c(C(N)=O)c(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C12H14F2N2O4/c1-4-7(11(16)17)5(3-6(15)12(18)19)8(13)9(14)10(4)20-2/h6H,3,15H2,1-2H3,(H2,16,17)(H,18,19)
InChIKeyJEAGDIASFLELOX-UHFFFAOYSA-N
XLogP0.34
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
CID 178095727
CID 178095727
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
CID 178095877
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
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid (CID 178095812) is 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid is COc1c(C)c(C(N)=O)c(CC(N)C(=O)O)c(F)c1F.
What is the InChIKey of 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is JEAGDIASFLELOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-4-7(11(16)17)5(3-6(15)12(18)19)8(13)9(14)10(4)20-2/h6H,3,15H2,1-2H3,(H2,16,17)(H,18,19).
What are the key properties of 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid?
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 178095812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).