2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid

C17H23F3N2O3 — CID 122004723

IUPAC2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H23F3N2O3/c1-11(13-5-4-6-14(9-13)17(18,19)20)7-8-21-16(25)22(3)10-12(2)15(23)24/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyMKBURTURZCLRFL-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.56
Rot. Bonds7

About 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid (PubChem CID 122004723) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
PubChem CID122004723
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H23F3N2O3/c1-11(13-5-4-6-14(9-13)17(18,19)20)7-8-21-16(25)22(3)10-12(2)15(23)24/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyMKBURTURZCLRFL-UHFFFAOYSA-N
XLogP3.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 119228621
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
2-methyl-3-[methyl-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119228005
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide
CID 96521766
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004719
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544617
N-[3-[3-(trifluoromethyl)phenyl]butyl]morpholine-2-carboxamide
CID 119814995
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019920
3-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119814967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid (CID 122004723) is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCC(C)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid?
The InChIKey is MKBURTURZCLRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-11(13-5-4-6-14(9-13)17(18,19)20)7-8-21-16(25)22(3)10-12(2)15(23)24/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid has a molecular weight of 360.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122004723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).