(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid

C13H15F2NO3 — CID 124517356

IUPAC(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C)C(=O)Cc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16(2)12(17)5-9-3-4-10(14)6-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)/t8-/m1/s1
InChIKeyJJSWCRUOAQWWSW-MRVPVSSYSA-N
MW271.26 g/mol
LogP1.69
Rot. Bonds5

About (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid

(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 124517356) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID124517356
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C)C(=O)Cc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16(2)12(17)5-9-3-4-10(14)6-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)/t8-/m1/s1
InChIKeyJJSWCRUOAQWWSW-MRVPVSSYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 120535316
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
N-[(2,4-difluorophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 134046604
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 55049729
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2,4-difluorophenyl)-N-methylacetamide
CID 115272670

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid (CID 124517356) is (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid is C[C@H](CN(C)C(=O)Cc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is JJSWCRUOAQWWSW-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16(2)12(17)5-9-3-4-10(14)6-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid?
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 124517356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).