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

C13H16FNO3 — CID 122107756

IUPAC3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(F)cccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(13(17)18)7-15(3)12(16)10-5-4-6-11(14)9(10)2/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyUZTLGFXBGPZCKL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.93
Rot. Bonds4

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

3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122107756) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID122107756
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(F)cccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(13(17)18)7-15(3)12(16)10-5-4-6-11(14)9(10)2/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyUZTLGFXBGPZCKL-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
2,3-difluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 55110703
2-methyl-3-[methyl-(2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 55007876
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
2-methyl-3-[methyl-[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524125
3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111388
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
3-hydroxy-N,2-dimethyl-N-(2-methylpropyl)benzamide
CID 82829951
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
CID 119228036

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid (CID 122107756) is 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid is Cc1c(F)cccc1C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is UZTLGFXBGPZCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(13(17)18)7-15(3)12(16)10-5-4-6-11(14)9(10)2/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122107756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).