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

C12H21F3N2O3 — CID 62049085

IUPAC4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-4-7-17(8-12(13,14)15)10(20)16-11(2,3)6-5-9(18)19/h4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKYDAYDFCEAVAEM-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.61
Rot. Bonds7

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

4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid (PubChem CID 62049085) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
PubChem CID62049085
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-4-7-17(8-12(13,14)15)10(20)16-11(2,3)6-5-9(18)19/h4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKYDAYDFCEAVAEM-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid (CID 62049085) is 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid is CCCN(CC(F)(F)F)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is KYDAYDFCEAVAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-7-17(8-12(13,14)15)10(20)16-11(2,3)6-5-9(18)19/h4-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid?
4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 62049085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).