2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3N3O4 — CID 79265061

IUPAC2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-6(2)3-7(16-10(15)21)9(20)17(4-8(18)19)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H3,15,16,21)
InChIKeyDUZLSZGRAQXPHB-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.54
Rot. Bonds7

About 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265061) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265061
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-6(2)3-7(16-10(15)21)9(20)17(4-8(18)19)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H3,15,16,21)
InChIKeyDUZLSZGRAQXPHB-UHFFFAOYSA-N
XLogP0.54
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
CID 61013419
2-[[2-(carbamoylamino)-4-methylpentanoyl]-methylamino]acetic acid
CID 43356152
3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
CID 62825790
2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258497
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107472383
2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266133
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61164150
2-[(2-amino-2-oxoethyl)-[2-(carbamoylamino)propanoyl]amino]acetic acid
CID 107434098
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
(2R)-2-amino-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 104903332
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62230601

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265061) is 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)CC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DUZLSZGRAQXPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-6(2)3-7(16-10(15)21)9(20)17(4-8(18)19)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H3,15,16,21).
What are the key properties of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.28 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).