(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

C9H13F3N2O5 — CID 55206330

IUPAC(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-19-6(15)4-5(7(16)17)14-8(18)13-3-2-9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H2,13,14,18)/t5-/m0/s1
InChIKeyIIGULCQCCRBEAS-YFKPBYRVSA-N
MW286.21 g/mol
LogP0.25
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 55206330) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID55206330
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Name(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-19-6(15)4-5(7(16)17)14-8(18)13-3-2-9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H2,13,14,18)/t5-/m0/s1
InChIKeyIIGULCQCCRBEAS-YFKPBYRVSA-N
XLogP0.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 55206330) is (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is IIGULCQCCRBEAS-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N2O5/c1-19-6(15)4-5(7(16)17)14-8(18)13-3-2-9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H2,13,14,18)/t5-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid has a molecular weight of 286.21 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).