4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C10H13F3N2O6 — CID 586809

IUPAC4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCOC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O6/c1-2-21-7(18)4-14-8(19)5(3-6(16)17)15-9(20)10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyDBJWHJAXNHAXPD-UHFFFAOYSA-N
MW314.22 g/mol
LogP-0.81
Rot. Bonds7

About 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 586809) has the molecular formula C10H13F3N2O6 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID586809
Molecular FormulaC10H13F3N2O6
Molecular Weight314.22 g/mol
Exact Mass314.07
IUPAC Name4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCOC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O6/c1-2-21-7(18)4-14-8(19)5(3-6(16)17)15-9(20)10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyDBJWHJAXNHAXPD-UHFFFAOYSA-N
XLogP-0.81
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

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Related Compounds

Asp-Ala
CID 4677380
Ala-Asp-Gly
CID 13891595
Aspartylalanine
CID 5491963
(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 12968427
H-Asp-Ser(tBu)-OMe
CID 15790349
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
CID 22823990
(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22872785
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474
l-Aspartyl-l-alanine methyl ester
CID 44382885
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44382955
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 586809) is 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CCOC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is DBJWHJAXNHAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O6/c1-2-21-7(18)4-14-8(19)5(3-6(16)17)15-9(20)10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,15,20)(H,16,17).
What are the key properties of 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 314.22 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 586809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).