(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H8F3NO5 — CID 14390003

IUPAC(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO5/c1-16-5(14)3(2-4(12)13)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,12,13)/t3-/m0/s1
InChIKeyOUDCCNCAFDBFQO-VKHMYHEASA-N
MW243.14 g/mol
LogP-0.32
Rot. Bonds4

About (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 14390003) has the molecular formula C7H8F3NO5 and a molecular weight of 243.14 g/mol. Its IUPAC name is (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID14390003
Molecular FormulaC7H8F3NO5
Molecular Weight243.14 g/mol
Exact Mass243.04
IUPAC Name(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO5/c1-16-5(14)3(2-4(12)13)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,12,13)/t3-/m0/s1
InChIKeyOUDCCNCAFDBFQO-VKHMYHEASA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 14390003) is (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is OUDCCNCAFDBFQO-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8F3NO5/c1-16-5(14)3(2-4(12)13)11-6(15)7(8,9)10/h3H,2H2,1H3,(H,11,15)(H,12,13)/t3-/m0/s1.
What are the key properties of (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(3S)-4-methoxy-4-oxo-3-[(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 (3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 14390003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).