methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate

C12H21F3N2O3 — CID 79805065

IUPACmethyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-8(2)7-17(6-5-9(18)20-4)10(19)11(3,16)12(13,14)15/h8H,5-7,16H2,1-4H3
InChIKeyBUKDNDQZTKTKRT-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.31
Rot. Bonds6

About methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate

methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate (PubChem CID 79805065) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate
PubChem CID79805065
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-8(2)7-17(6-5-9(18)20-4)10(19)11(3,16)12(13,14)15/h8H,5-7,16H2,1-4H3
InChIKeyBUKDNDQZTKTKRT-UHFFFAOYSA-N
XLogP1.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate (CID 79805065) is methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate?
The InChIKey is BUKDNDQZTKTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-8(2)7-17(6-5-9(18)20-4)10(19)11(3,16)12(13,14)15/h8H,5-7,16H2,1-4H3.
What are the key properties of methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate?
methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 79805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).