2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H21F3N2O3 — CID 79266133

IUPAC2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(CC)C(C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-9(5-2)8(3)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHHWVZJMUTBNXQP-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.47
Rot. Bonds7

About 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266133) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266133
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(CC)C(C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-9(5-2)8(3)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHHWVZJMUTBNXQP-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[3-ethylpentan-2-ylcarbamoyl(2-methoxyethyl)amino]acetic acid
CID 79271931
2-[1-cyclopropylbutan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266742
2-[3-ethylpentan-2-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 63843747
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263950
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258497
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 103995571
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[[ethyl(2-ethylbutyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263920

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266133) is 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCC(CC)C(C)NC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HHWVZJMUTBNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-9(5-2)8(3)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 298.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).