2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid

C16H19F3N2O4 — CID 10269877

IUPAC2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C16H19F3N2O4/c1-9(2)14(15(25)20-8-13(23)24)21(10(3)22)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyJIDBIDDEFPKZDG-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.28
Rot. Bonds6

About 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 10269877) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid
PubChem CID10269877
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C16H19F3N2O4/c1-9(2)14(15(25)20-8-13(23)24)21(10(3)22)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyJIDBIDDEFPKZDG-UHFFFAOYSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid (CID 10269877) is 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid is CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is JIDBIDDEFPKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-9(2)14(15(25)20-8-13(23)24)21(10(3)22)12-6-4-5-11(7-12)16(17,18)19/h4-7,9,14H,8H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 360.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 10269877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).