[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid

C18H24F3N3O4 — CID 66802212

IUPAC[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
SMILESCC(C)(NC(=O)C(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)C(N)=O
InChIInChI=1S/C18H24F3N3O4/c1-16(2,3)24(15(27)28)12(13(25)23-17(4,5)14(22)26)10-7-6-8-11(9-10)18(19,20)21/h6-9,12H,1-5H3,(H2,22,26)(H,23,25)(H,27,28)
InChIKeyLHURYKQMVGMPAY-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.91
Rot. Bonds5

About [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid

[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid (PubChem CID 66802212) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
PubChem CID66802212
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
SMILESCC(C)(NC(=O)C(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)C(N)=O
InChIInChI=1S/C18H24F3N3O4/c1-16(2,3)24(15(27)28)12(13(25)23-17(4,5)14(22)26)10-7-6-8-11(9-10)18(19,20)21/h6-9,12H,1-5H3,(H2,22,26)(H,23,25)(H,27,28)
InChIKeyLHURYKQMVGMPAY-UHFFFAOYSA-N
XLogP2.91
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid (CID 66802212) is [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid is CC(C)(NC(=O)C(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)C(N)=O.
What is the InChIKey of [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The InChIKey is LHURYKQMVGMPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-16(2,3)24(15(27)28)12(13(25)23-17(4,5)14(22)26)10-7-6-8-11(9-10)18(19,20)21/h6-9,12H,1-5H3,(H2,22,26)(H,23,25)(H,27,28).
What are the key properties of [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid has a molecular weight of 403.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66802212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).