(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C9H16FNO4 — CID 71427327

IUPAC(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CF)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11(4)6(5-10)7(12)13/h6H,5H2,1-4H3,(H,12,13)/t6-/m1/s1
InChIKeyFFBDRDXWIXEMGM-ZCFIWIBFSA-N
MW221.23 g/mol
LogP1.28
Rot. Bonds3

About (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 71427327) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID71427327
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CF)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11(4)6(5-10)7(12)13/h6H,5H2,1-4H3,(H,12,13)/t6-/m1/s1
InChIKeyFFBDRDXWIXEMGM-ZCFIWIBFSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 71427327) is (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CF)C(=O)O.
What is the InChIKey of (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is FFBDRDXWIXEMGM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11(4)6(5-10)7(12)13/h6H,5H2,1-4H3,(H,12,13)/t6-/m1/s1.
What are the key properties of (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 221.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 71427327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).