3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C11H18F3NO6 — CID 174535167

IUPAC3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCNC(CC(=O)O)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO4.C2HF3O2/c1-3-4-5-10-7(6-8(11)12)9(13)14-2;3-2(4,5)1(6)7/h7,10H,3-6H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyAUVOFQCFRCBMTC-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.03
Rot. Bonds7

About 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174535167) has the molecular formula C11H18F3NO6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID174535167
Molecular FormulaC11H18F3NO6
Molecular Weight317.26 g/mol
Exact Mass317.11
IUPAC Name3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCNC(CC(=O)O)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO4.C2HF3O2/c1-3-4-5-10-7(6-8(11)12)9(13)14-2;3-2(4,5)1(6)7/h7,10H,3-6H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyAUVOFQCFRCBMTC-UHFFFAOYSA-N
XLogP1.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 174535167) is 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CCCCNC(CC(=O)O)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AUVOFQCFRCBMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C2HF3O2/c1-3-4-5-10-7(6-8(11)12)9(13)14-2;3-2(4,5)1(6)7/h7,10H,3-6H2,1-2H3,(H,11,12);(H,6,7).
What are the key properties of 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 317.26 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174535167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).