4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C10H17F3N2O3 — CID 55009762

IUPAC4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-7(2)15(6-10(11,12)13)9(18)14-5-3-4-8(16)17/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNJWLKRZJWPJNAB-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.83
Rot. Bonds6

About 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55009762) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55009762
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-7(2)15(6-10(11,12)13)9(18)14-5-3-4-8(16)17/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNJWLKRZJWPJNAB-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-{[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)carbamoyl]amino}butanoic acid
CID 659749
3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 89123935
2-Amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 89123936
4-[Methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butanoic acid
CID 140497336
4-[Methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid
CID 43151981
4-Oxo-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55008970
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009469
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 55009470
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009560
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009606
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]butanoic acid
CID 55009612

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55009762) is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CC(C)N(CC(F)(F)F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is NJWLKRZJWPJNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-7(2)15(6-10(11,12)13)9(18)14-5-3-4-8(16)17/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55009762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).