2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3N3O4 — CID 79262438

IUPAC2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-7(2)3-15-10(21)16-8(18)4-17(5-9(19)20)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,19,20)(H2,15,16,18,21)
InChIKeyQTFPYNOINMRQPA-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.42
Rot. Bonds7

About 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262438) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262438
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-7(2)3-15-10(21)16-8(18)4-17(5-9(19)20)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,19,20)(H2,15,16,18,21)
InChIKeyQTFPYNOINMRQPA-UHFFFAOYSA-N
XLogP0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[carboxymethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 63645647
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258275
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-methylpropylcarbamoyl)acetamide
CID 78964889
2-[(2-amino-2-oxoethyl)-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 107440295
methyl 3-[ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]propanoate
CID 62026422
2-[(3-amino-4-methylpentyl)-methylamino]-N-(2-methylpropylcarbamoyl)acetamide
CID 81491077
2-[carboxymethyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 63646632
3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327299
2-[[2-(ethylcarbamoylamino)-2-oxoethyl]-propylamino]acetic acid
CID 61008829
2-[2-[2-[2-[carboxymethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 102241734
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584
2-[(2-amino-2-oxoethyl)-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 107440755

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262438) is 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)CNC(=O)NC(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QTFPYNOINMRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-7(2)3-15-10(21)16-8(18)4-17(5-9(19)20)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.28 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).