2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid

C10H17F3N2O3S — CID 113363333

IUPAC2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-7(2)5-15(6-8(16)17)9(18)14-3-4-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNSKICMIKJDZNFM-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid

2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid (PubChem CID 113363333) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
PubChem CID113363333
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-7(2)5-15(6-8(16)17)9(18)14-3-4-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNSKICMIKJDZNFM-UHFFFAOYSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-methylpropyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
CID 113327921
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 114188099
2-[2-(3-methylbutoxy)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066342
2-[2,2-dimethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 103463265
2-[2-ethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113363878
3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500
2-[ethyl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184764
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113364191
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653
2-[2-methylpropyl(3-pyrazol-1-ylpropylcarbamoyl)amino]acetic acid
CID 103995728
2-[(4-ethylphenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 103995670

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid (CID 113363333) is 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The InChIKey is NSKICMIKJDZNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-7(2)5-15(6-8(16)17)9(18)14-3-4-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid has a molecular weight of 302.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 113363333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).