2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid

C12H14FNO3 — CID 122107523

IUPAC2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
SMILESCc1c(F)cccc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-7-9(5-4-6-10(7)13)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17)
InChIKeyHPBYGOMMJOJMTJ-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid

2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid (PubChem CID 122107523) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
PubChem CID122107523
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
SMILESCc1c(F)cccc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-7-9(5-4-6-10(7)13)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17)
InChIKeyHPBYGOMMJOJMTJ-UHFFFAOYSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
CID 62626388
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2,3-difluoro-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 55210661
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
CID 55098642
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 99849354
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid (CID 122107523) is 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid is Cc1c(F)cccc1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid?
The InChIKey is HPBYGOMMJOJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-7-9(5-4-6-10(7)13)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid?
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 122107523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).