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

C14H17F2NO5 — CID 178095951

IUPAC2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
SMILESCCOC(=O)c1c(C)c(F)c(OC)c(F)c1CC(N)C(=O)O
InChIInChI=1S/C14H17F2NO5/c1-4-22-14(20)9-6(2)10(15)12(21-3)11(16)7(9)5-8(17)13(18)19/h8H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyGZTLGUBKBBVLEA-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.41
Rot. Bonds6

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

2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid (PubChem CID 178095951) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
PubChem CID178095951
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
SMILESCCOC(=O)c1c(C)c(F)c(OC)c(F)c1CC(N)C(=O)O
InChIInChI=1S/C14H17F2NO5/c1-4-22-14(20)9-6(2)10(15)12(21-3)11(16)7(9)5-8(17)13(18)19/h8H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyGZTLGUBKBBVLEA-UHFFFAOYSA-N
XLogP1.41
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
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
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
CID 178095727
CID 178095727
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
CID 178095883
CID 178095883
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
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-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
CID 178095877
2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
CID 178096062

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid (CID 178095951) is 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid is CCOC(=O)c1c(C)c(F)c(OC)c(F)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is GZTLGUBKBBVLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-4-22-14(20)9-6(2)10(15)12(21-3)11(16)7(9)5-8(17)13(18)19/h8H,4-5,17H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid?
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 178095951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).