2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C14H22F3NO8 — CID 131730297

IUPAC2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN(C(=O)OC(C)(C)C)C(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO6.C2HF3O2/c1-6-18-9(14)7-13(8(2)10(15)16)11(17)19-12(3,4)5;3-2(4,5)1(6)7/h8H,6-7H2,1-5H3,(H,15,16);(H,6,7)
InChIKeyBRVZXURJUYNNIC-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.89
Rot. Bonds5

About 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131730297) has the molecular formula C14H22F3NO8 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131730297
Molecular FormulaC14H22F3NO8
Molecular Weight389.32 g/mol
Exact Mass389.13
IUPAC Name2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN(C(=O)OC(C)(C)C)C(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO6.C2HF3O2/c1-6-18-9(14)7-13(8(2)10(15)16)11(17)19-12(3,4)5;3-2(4,5)1(6)7/h8H,6-7H2,1-5H3,(H,15,16);(H,6,7)
InChIKeyBRVZXURJUYNNIC-UHFFFAOYSA-N
XLogP1.89
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 131730297) is 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CCOC(=O)CN(C(=O)OC(C)(C)C)C(C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BRVZXURJUYNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6.C2HF3O2/c1-6-18-9(14)7-13(8(2)10(15)16)11(17)19-12(3,4)5;3-2(4,5)1(6)7/h8H,6-7H2,1-5H3,(H,15,16);(H,6,7).
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 389.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131730297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).