2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid

C11H17F3N2O3 — CID 79277069

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3N2O3/c1-4-5-15(6-9(17)18)10(19)16(8(2)3)7-11(12,13)14/h4,8H,1,5-7H2,2-3H3,(H,17,18)
InChIKeyWRNRINKWBARWIP-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.95
Rot. Bonds6

About 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid

2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid (PubChem CID 79277069) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
PubChem CID79277069
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3N2O3/c1-4-5-15(6-9(17)18)10(19)16(8(2)3)7-11(12,13)14/h4,8H,1,5-7H2,2-3H3,(H,17,18)
InChIKeyWRNRINKWBARWIP-UHFFFAOYSA-N
XLogP1.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[Bis[bis(prop-2-enyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53797493
2-[Propan-2-yl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009471
2-[Methyl-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009616
2-[Butan-2-yl-[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009900
2-[Propan-2-yl-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009907
2-[Butan-2-yl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61204017
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61606969
2-[Butan-2-yl-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61607188
2-[Ethyl-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61607221
2-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-propylamino]acetic acid
CID 61607223
2-[Butan-2-yl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61607464

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid (CID 79277069) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The InChIKey is WRNRINKWBARWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-4-5-15(6-9(17)18)10(19)16(8(2)3)7-11(12,13)14/h4,8H,1,5-7H2,2-3H3,(H,17,18).
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid has a molecular weight of 282.26 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).