4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H8F3NO5 — CID 73121192

IUPAC4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO5/c1-16-4(12)2-3(5(13)14)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,13,14)
InChIKeySYZRIIGYHJLYDW-UHFFFAOYSA-N
MW243.14 g/mol
LogP-0.32
Rot. Bonds4

About 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 73121192) has the molecular formula C7H8F3NO5 and a molecular weight of 243.14 g/mol. Its IUPAC name is 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID73121192
Molecular FormulaC7H8F3NO5
Molecular Weight243.14 g/mol
Exact Mass243.04
IUPAC Name4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3NO5/c1-16-4(12)2-3(5(13)14)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,13,14)
InChIKeySYZRIIGYHJLYDW-UHFFFAOYSA-N
XLogP-0.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
N-acetyl-DL-aspartic acid
CID 97508
Ala-Asp
CID 99719
N-(1-Oxobutyl)-L-aspartic acid
CID 121355
Acetyl aspartic acid, D-
CID 774916
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
CID 71408425
2-(Trifluoroacetamido)butanoic acid
CID 22592668
L-Aspartic acid, N-L-alanyl-
CID 426317
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 73121192) is 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is COC(=O)CC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is SYZRIIGYHJLYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO5/c1-16-4(12)2-3(5(13)14)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 243.14 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 73121192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).