(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one

C13H17NO4 — CID 70493497

IUPAC(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one
SMILESCC(C)[C@H](N)C(=O)O.O=C1OCc2cccc1c2
InChIInChI=1S/C8H6O2.C5H11NO2/c9-8-7-3-1-2-6(4-7)5-10-8;1-3(2)4(6)5(7)8/h1-4H,5H2;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyPLMALWBCYLBMPH-VWMHFEHESA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one

(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one (PubChem CID 70493497) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one
PubChem CID70493497
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one
SMILESCC(C)[C@H](N)C(=O)O.O=C1OCc2cccc1c2
InChIInChI=1S/C8H6O2.C5H11NO2/c9-8-7-3-1-2-6(4-7)5-10-8;1-3(2)4(6)5(7)8/h1-4H,5H2;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyPLMALWBCYLBMPH-VWMHFEHESA-N
XLogP1.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one (CID 70493497) is (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one is CC(C)[C@H](N)C(=O)O.O=C1OCc2cccc1c2.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one?
The InChIKey is PLMALWBCYLBMPH-VWMHFEHESA-N. The full InChI is InChI=1S/C8H6O2.C5H11NO2/c9-8-7-3-1-2-6(4-7)5-10-8;1-3(2)4(6)5(7)8/h1-4H,5H2;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one?
(2S)-2-amino-3-methylbutanoic acid;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one has a molecular weight of 251.28 g/mol, XLogP of 1.41, 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;3-oxabicyclo[3.3.1]nona-1(8),5(9),6-trien-2-one is sourced from PubChem (CID 70493497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).