2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid

C14H16F3N3O4 — CID 90716803

IUPAC2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)NCC(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O4/c1-7(2)19-13(24)20-11-8(12(23)18-6-10(21)22)4-3-5-9(11)14(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)
InChIKeyFIHRKLMPQLBDRY-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.05
Rot. Bonds5

About 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 90716803) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID90716803
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)NCC(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O4/c1-7(2)19-13(24)20-11-8(12(23)18-6-10(21)22)4-3-5-9(11)14(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)
InChIKeyFIHRKLMPQLBDRY-UHFFFAOYSA-N
XLogP2.05
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid (CID 90716803) is 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid is CC(C)NC(=O)Nc1c(C(=O)NCC(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is FIHRKLMPQLBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-7(2)19-13(24)20-11-8(12(23)18-6-10(21)22)4-3-5-9(11)14(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24).
What are the key properties of 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 347.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 90716803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).