2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3N3O4 — CID 79264422

IUPAC2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-2-4-15-8(18)3-5-16-10(21)17(6-9(19)20)7-11(12,13)14/h2-7H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyLGUUMZYHWSUTRS-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.56
Rot. Bonds8

About 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264422) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264422
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-2-4-15-8(18)3-5-16-10(21)17(6-9(19)20)7-11(12,13)14/h2-7H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyLGUUMZYHWSUTRS-UHFFFAOYSA-N
XLogP0.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264422) is 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCCNC(=O)CCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LGUUMZYHWSUTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-2-4-15-8(18)3-5-16-10(21)17(6-9(19)20)7-11(12,13)14/h2-7H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.28 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).