2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid

C14H20FNO2 — CID 114055345

IUPAC2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCc1ccc(F)c(CN(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)7-16(9-14(17)18)8-12-6-11(3)4-5-13(12)15/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyLXSBJYNTBYGLNG-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.68
Rot. Bonds6

About 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid

2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 114055345) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID114055345
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCc1ccc(F)c(CN(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)7-16(9-14(17)18)8-12-6-11(3)4-5-13(12)15/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyLXSBJYNTBYGLNG-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878
2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63065906
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 91832688
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid (CID 114055345) is 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid is Cc1ccc(F)c(CN(CC(=O)O)CC(C)C)c1.
What is the InChIKey of 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is LXSBJYNTBYGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)7-16(9-14(17)18)8-12-6-11(3)4-5-13(12)15/h4-6,10H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 114055345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).