2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

C11H19F3N2O4 — CID 104686692

IUPAC2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-8(9(17)18)3-2-4-15-10(19)16-5-6-20-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOYDYJIUNIDOVNB-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.37
Rot. Bonds9

About 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 104686692) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID104686692
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-8(9(17)18)3-2-4-15-10(19)16-5-6-20-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOYDYJIUNIDOVNB-UHFFFAOYSA-N
XLogP1.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
5-(2-methoxyethylcarbamoylamino)-2-methylpentanoic acid
CID 104686069
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80541936
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (CID 104686692) is 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is CC(CCCNC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The InChIKey is OYDYJIUNIDOVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-8(9(17)18)3-2-4-15-10(19)16-5-6-20-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 104686692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).