(2S)-2-amino-3-methylbutanoic acid;oxane

C15H31NO4 — CID 67588156

IUPAC(2S)-2-amino-3-methylbutanoic acid;oxane
SMILESC1CCOCC1.C1CCOCC1.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.2C5H10O/c1-3(2)4(6)5(7)8;2*1-2-4-6-5-3-1/h3-4H,6H2,1-2H3,(H,7,8);2*1-5H2/t4-;;/m0../s1
InChIKeyCNBLRTSXISPRAJ-FHNDMYTFSA-N
MW289.42 g/mol
LogP2.43
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;oxane

(2S)-2-amino-3-methylbutanoic acid;oxane (PubChem CID 67588156) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;oxane.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;oxane
PubChem CID67588156
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;oxane
SMILESC1CCOCC1.C1CCOCC1.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.2C5H10O/c1-3(2)4(6)5(7)8;2*1-2-4-6-5-3-1/h3-4H,6H2,1-2H3,(H,7,8);2*1-5H2/t4-;;/m0../s1
InChIKeyCNBLRTSXISPRAJ-FHNDMYTFSA-N
XLogP2.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;oxane?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;oxane (CID 67588156) is (2S)-2-amino-3-methylbutanoic acid;oxane.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;oxane?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;oxane is C1CCOCC1.C1CCOCC1.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;oxane?
The InChIKey is CNBLRTSXISPRAJ-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2.2C5H10O/c1-3(2)4(6)5(7)8;2*1-2-4-6-5-3-1/h3-4H,6H2,1-2H3,(H,7,8);2*1-5H2/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;oxane?
(2S)-2-amino-3-methylbutanoic acid;oxane has a molecular weight of 289.42 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;oxane is sourced from PubChem (CID 67588156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).