3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid

C16H18FNO2S — CID 122047013

IUPAC3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-11(16(19)20)9-18(2)10-14-7-8-15(21-14)12-3-5-13(17)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyPSVMCROQOWPTCV-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.71
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid

3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122047013) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122047013
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-11(16(19)20)9-18(2)10-14-7-8-15(21-14)12-3-5-13(17)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyPSVMCROQOWPTCV-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
CID 120510670
2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
CID 84756415
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N-propan-2-yl-2-(4-sulfamoylphenyl)acetamide
CID 56553632
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-(methylsulfamoyl)-N-propan-2-ylbenzamide
CID 47071534
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
2-[[5-(4-fluorophenyl)thiophen-2-yl]methoxy]acetic acid
CID 53397678
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid (CID 122047013) is 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(-c2ccc(F)cc2)s1)C(=O)O.
What is the InChIKey of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PSVMCROQOWPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-11(16(19)20)9-18(2)10-14-7-8-15(21-14)12-3-5-13(17)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid?
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122047013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).