2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid

C13H18FNO2 — CID 65056699

IUPAC2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)7-11-5-4-10(3)12(14)6-11/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyNNUPXDUOPJMXEL-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.43
Rot. Bonds5

About 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 65056699) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID65056699
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)7-11-5-4-10(3)12(14)6-11/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyNNUPXDUOPJMXEL-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65062098
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[(4-butoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043977
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid (CID 65056699) is 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid is Cc1ccc(CN(CC(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is NNUPXDUOPJMXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)7-11-5-4-10(3)12(14)6-11/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 239.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65056699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).