2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid

C9H17F3N2O2 — CID 63053548

IUPAC2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CCC(N)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-6(2)14(5-9(10,11)12)4-3-7(13)8(15)16/h6-7H,3-5,13H2,1-2H3,(H,15,16)
InChIKeyBWYMTMBASWLXSI-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.06
Rot. Bonds6

About 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid

2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 63053548) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID63053548
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CCC(N)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-6(2)14(5-9(10,11)12)4-3-7(13)8(15)16/h6-7H,3-5,13H2,1-2H3,(H,15,16)
InChIKeyBWYMTMBASWLXSI-UHFFFAOYSA-N
XLogP1.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 63053548) is 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(C)N(CCC(N)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is BWYMTMBASWLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-6(2)14(5-9(10,11)12)4-3-7(13)8(15)16/h6-7H,3-5,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 242.24 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 63053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).