(2S)-2-acetamido-2-(oxan-4-yl)acetic acid

C9H15NO4 — CID 27281352

IUPAC(2S)-2-acetamido-2-(oxan-4-yl)acetic acid
SMILESCC(=O)N[C@H](C(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO4/c1-6(11)10-8(9(12)13)7-2-4-14-5-3-7/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyWBQXOUISLXTTBD-QMMMGPOBSA-N
MW201.22 g/mol
LogP0.00
Rot. Bonds3

About (2S)-2-acetamido-2-(oxan-4-yl)acetic acid

(2S)-2-acetamido-2-(oxan-4-yl)acetic acid (PubChem CID 27281352) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S)-2-acetamido-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-2-(oxan-4-yl)acetic acid
PubChem CID27281352
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S)-2-acetamido-2-(oxan-4-yl)acetic acid
SMILESCC(=O)N[C@H](C(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO4/c1-6(11)10-8(9(12)13)7-2-4-14-5-3-7/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyWBQXOUISLXTTBD-QMMMGPOBSA-N
XLogP0.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)-2-(oxan-4-yl)acetic acid
CID 22309198
2-(3-((tert-Butoxycarbonyl)amino)tetrahydro-2H-pyran-4-yl)acetic acid
CID 105531800
2-(Methylamino)-2-(oxan-4-yl)acetic acid hydrochloride
CID 132372527
(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 91573451
2-Acetamido-5-ethoxy-5-oxopentanoic acid
CID 14033092
2-Acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid
CID 13059358
(2S)-2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 57785712
2-(Methylamino)-2-(oxan-4-yl)acetic acid
CID 62385630
(Tetrahydro-pyran-4-yl)-(2,2,2-trifluoro-1,1-dimethyl-ethoxycarbonylamino)-acetic acid
CID 68797736
2-(4-Fluorooxan-4-yl)-2-(methoxycarbonylamino)acetic acid
CID 90299422
(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoic acid
CID 176956080
2-[(Tetrahydro-2H-pyran-4-ylcarbonyl)amino]-acetic acid
CID 28777665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-2-(oxan-4-yl)acetic acid?
The IUPAC name of (2S)-2-acetamido-2-(oxan-4-yl)acetic acid (CID 27281352) is (2S)-2-acetamido-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-acetamido-2-(oxan-4-yl)acetic acid?
The canonical SMILES for (2S)-2-acetamido-2-(oxan-4-yl)acetic acid is CC(=O)N[C@H](C(=O)O)C1CCOCC1.
What is the InChIKey of (2S)-2-acetamido-2-(oxan-4-yl)acetic acid?
The InChIKey is WBQXOUISLXTTBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)10-8(9(12)13)7-2-4-14-5-3-7/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-acetamido-2-(oxan-4-yl)acetic acid?
(2S)-2-acetamido-2-(oxan-4-yl)acetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 27281352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).