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

C12H21F3N2O3 — CID 62049086

IUPAC4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-8(2)17(7-12(13,14)15)10(20)16-11(3,4)6-5-9(18)19/h8H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyBWPVXGAIDPGOMI-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.61
Rot. Bonds6

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

4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid (PubChem CID 62049086) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
PubChem CID62049086
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-8(2)17(7-12(13,14)15)10(20)16-11(3,4)6-5-9(18)19/h8H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyBWPVXGAIDPGOMI-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 55009411
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009762
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 55009850
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 55010087
4-[Propan-2-yl(3,3,3-trifluoropropylcarbamoyl)amino]butanoic acid
CID 55175535
4-[Propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid
CID 61185923
(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
(2S)-4-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61607148
2-Cyclopropyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 61607291
4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 61607321

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid (CID 62049086) is 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid is CC(C)N(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is BWPVXGAIDPGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-8(2)17(7-12(13,14)15)10(20)16-11(3,4)6-5-9(18)19/h8H,5-7H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 62049086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).