(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C8H11F3N2O5 — CID 55204422

IUPAC(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3N2O5/c1-18-5(14)2-4(6(15)16)13-7(17)12-3-8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H2,12,13,17)/t4-/m0/s1
InChIKeyMPLAPPGKPXPIQA-BYPYZUCNSA-N
MW272.18 g/mol
LogP-0.14
Rot. Bonds5

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

(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 55204422) has the molecular formula C8H11F3N2O5 and a molecular weight of 272.18 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID55204422
Molecular FormulaC8H11F3N2O5
Molecular Weight272.18 g/mol
Exact Mass272.06
IUPAC Name(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3N2O5/c1-18-5(14)2-4(6(15)16)13-7(17)12-3-8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H2,12,13,17)/t4-/m0/s1
InChIKeyMPLAPPGKPXPIQA-BYPYZUCNSA-N
XLogP-0.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 93072
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CID 279
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CID 10803542
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CID 1550569
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CID 91554106
CID 91554106
CID 73121192
CID 73121192
CID 14353140
CID 14353140
CID 14390003
CID 14390003
CID 14390004
CID 14390004
CID 59610792
CID 59610792
CID 72338099
CID 72338099
CID 174628521
CID 174628521

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 55204422) is (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is MPLAPPGKPXPIQA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11F3N2O5/c1-18-5(14)2-4(6(15)16)13-7(17)12-3-8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H2,12,13,17)/t4-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 272.18 g/mol, XLogP of -0.14, 5 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-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55204422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).