(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid

C9H15NO5 — CID 28778576

IUPAC(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO5/c11-5-7(9(13)14)10-8(12)6-1-3-15-4-2-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyZSZBWCOOFYKFEG-ZETCQYMHSA-N
MW217.22 g/mol
LogP-1.03
Rot. Bonds4

About (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid

(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid (PubChem CID 28778576) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid
PubChem CID28778576
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C1CCOCC1
InChIInChI=1S/C9H15NO5/c11-5-7(9(13)14)10-8(12)6-1-3-15-4-2-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyZSZBWCOOFYKFEG-ZETCQYMHSA-N
XLogP-1.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid (CID 28778576) is (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid is O=C(N[C@@H](CO)C(=O)O)C1CCOCC1.
What is the InChIKey of (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid?
The InChIKey is ZSZBWCOOFYKFEG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO5/c11-5-7(9(13)14)10-8(12)6-1-3-15-4-2-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid?
(2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(oxane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 28778576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).