2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

C16H20F3N3O3S — CID 122077004

IUPAC2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3S/c1-2-22(9-14(23)24)11-7-10(8-11)20-15(25)21-12-5-3-4-6-13(12)26-16(17,18)19/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyGGEKOYJTWBUKBB-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122077004) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122077004
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3S/c1-2-22(9-14(23)24)11-7-10(8-11)20-15(25)21-12-5-3-4-6-13(12)26-16(17,18)19/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyGGEKOYJTWBUKBB-UHFFFAOYSA-N
XLogP3.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122095054
2-[ethyl-[3-[(2-pyrazol-1-ylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076188
2-[ethyl-[3-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079968
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122087496
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122077004) is 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccccc2SC(F)(F)F)C1.
What is the InChIKey of 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is GGEKOYJTWBUKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-2-22(9-14(23)24)11-7-10(8-11)20-15(25)21-12-5-3-4-6-13(12)26-16(17,18)19/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122077004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).