(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid

C10H16FNO4 — CID 176956080

IUPAC(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CC1(F)CCOCC1)C(=O)O
InChIInChI=1S/C10H16FNO4/c1-7(9(14)15)12-8(13)6-10(11)2-4-16-5-3-10/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyCNXSBRYMIPQION-ZETCQYMHSA-N
MW233.24 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid (PubChem CID 176956080) has the molecular formula C10H16FNO4 and a molecular weight of 233.24 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid
PubChem CID176956080
Molecular FormulaC10H16FNO4
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CC1(F)CCOCC1)C(=O)O
InChIInChI=1S/C10H16FNO4/c1-7(9(14)15)12-8(13)6-10(11)2-4-16-5-3-10/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyCNXSBRYMIPQION-ZETCQYMHSA-N
XLogP0.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid (CID 176956080) is (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid is C[C@H](NC(=O)CC1(F)CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid?
The InChIKey is CNXSBRYMIPQION-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16FNO4/c1-7(9(14)15)12-8(13)6-10(11)2-4-16-5-3-10/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid has a molecular weight of 233.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 176956080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).