2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H16F3N3O4 — CID 79788605

IUPAC2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(CC(=O)NC1CC1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7(18)15-6-3-4-6/h6H,3-5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyCKXANCZCZAZJEZ-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.31
Rot. Bonds5

About 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788605) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788605
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(CC(=O)NC1CC1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7(18)15-6-3-4-6/h6H,3-5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyCKXANCZCZAZJEZ-UHFFFAOYSA-N
XLogP0.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 79801254
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801582
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801413
N-cyclopropyl-2-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]acetamide
CID 113230182
2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79797261
3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79789115
2-[3-(cyclopropylamino)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79799108
2-[[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431044
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-methylamino]acetic acid
CID 55003311
2-(cyclohexylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792259
2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 76893534
N-tert-butyl-2-[cyclooctylcarbamoyl(methyl)amino]acetamide
CID 47016225

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788605) is 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(CC(=O)NC1CC1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CKXANCZCZAZJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7(18)15-6-3-4-6/h6H,3-5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 311.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).