(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

C9H16FNO4 — CID 87207420

IUPAC(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CN[C@H](CF)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-7(12)5-11-6(4-10)8(13)14/h6,11H,4-5H2,1-3H3,(H,13,14)/t6-/m1/s1
InChIKeyKVPYUAWBEJXRJF-ZCFIWIBFSA-N
MW221.23 g/mol
LogP0.34
Rot. Bonds5

About (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (PubChem CID 87207420) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
PubChem CID87207420
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)CN[C@H](CF)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-7(12)5-11-6(4-10)8(13)14/h6,11H,4-5H2,1-3H3,(H,13,14)/t6-/m1/s1
InChIKeyKVPYUAWBEJXRJF-ZCFIWIBFSA-N
XLogP0.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (CID 87207420) is (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is CC(C)(C)OC(=O)CN[C@H](CF)C(=O)O.
What is the InChIKey of (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The InChIKey is KVPYUAWBEJXRJF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-9(2,3)15-7(12)5-11-6(4-10)8(13)14/h6,11H,4-5H2,1-3H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid has a molecular weight of 221.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 87207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).