4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid

C10H17F3N2O3 — CID 63227816

IUPAC4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,4-3-7(16)17)15-8(18)14-6-5-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPLAJKFKVBNHXIF-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid

4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid (PubChem CID 63227816) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
PubChem CID63227816
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,4-3-7(16)17)15-8(18)14-6-5-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPLAJKFKVBNHXIF-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)carbamoyl]amino}butanoic acid
CID 659749
3,3,4,4,5,5,5-Heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 23326925
4-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 16789914
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 55009850
(2S)-4-methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 55175339
2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 61184335
(2S)-4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 61184338
(2S)-4-methyl-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61203830
2-Methyl-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61204013
4-Methyl-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61205322
2-Methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61607324
2-Methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61607621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid (CID 63227816) is 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NCCC(F)(F)F.
What is the InChIKey of 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
The InChIKey is PLAJKFKVBNHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-9(2,4-3-7(16)17)15-8(18)14-6-5-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid?
4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 63227816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).