2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid

C20H22FNO3 — CID 167860287

IUPAC2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1cc(F)ccc1CC(CNC(=O)c1c(C)cccc1C)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-12-5-4-6-13(2)18(12)19(23)22-11-16(20(24)25)10-15-7-8-17(21)9-14(15)3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGHFOTUSDORALMA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.42
Rot. Bonds6

About 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid

2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid (PubChem CID 167860287) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
PubChem CID167860287
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1cc(F)ccc1CC(CNC(=O)c1c(C)cccc1C)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-12-5-4-6-13(2)18(12)19(23)22-11-16(20(24)25)10-15-7-8-17(21)9-14(15)3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGHFOTUSDORALMA-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
N-(2-ethylbutyl)-2,6-dimethylbenzamide
CID 103714285
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 164636887
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
2-benzyl-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 119233951
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
CID 97324622
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid (CID 167860287) is 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid is Cc1cc(F)ccc1CC(CNC(=O)c1c(C)cccc1C)C(=O)O.
What is the InChIKey of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is GHFOTUSDORALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-12-5-4-6-13(2)18(12)19(23)22-11-16(20(24)25)10-15-7-8-17(21)9-14(15)3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?
2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 167860287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).