2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H17F3N2O5 — CID 79264664

IUPAC2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)CCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c1-2-21-9(19)4-3-5-15-10(20)16(6-8(17)18)7-11(12,13)14/h2-7H2,1H3,(H,15,20)(H,17,18)
InChIKeyPQZGRLGMXOYMDF-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.99
Rot. Bonds8

About 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264664) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264664
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)CCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c1-2-21-9(19)4-3-5-15-10(20)16(6-8(17)18)7-11(12,13)14/h2-7H2,1H3,(H,15,20)(H,17,18)
InChIKeyPQZGRLGMXOYMDF-UHFFFAOYSA-N
XLogP0.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881
2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265962
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941
2-[2-(2-methoxyethoxy)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266737
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
2-[[2-(dimethylamino)-2-methylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266284
2-[2-(dimethylsulfamoyl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106341305
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258622
2-[cyclopropylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258875

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264664) is 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCOC(=O)CCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PQZGRLGMXOYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-2-21-9(19)4-3-5-15-10(20)16(6-8(17)18)7-11(12,13)14/h2-7H2,1H3,(H,15,20)(H,17,18).
What are the key properties of 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 314.26 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).