3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid

C10H17NO5 — CID 43209743

IUPAC3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C10H17NO5/c1-6(12)8(10(14)15)11-9(13)7-2-4-16-5-3-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYJINRTQPFRWJNL-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.64
Rot. Bonds4

About 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid

3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid (PubChem CID 43209743) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid
PubChem CID43209743
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C10H17NO5/c1-6(12)8(10(14)15)11-9(13)7-2-4-16-5-3-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYJINRTQPFRWJNL-UHFFFAOYSA-N
XLogP-0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid (CID 43209743) is 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid is CC(O)C(NC(=O)C1CCOCC1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid?
The InChIKey is YJINRTQPFRWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(12)8(10(14)15)11-9(13)7-2-4-16-5-3-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid?
3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(oxane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 43209743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).