[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate

C11H20N2O5S — CID 87937625

IUPAC[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate
SMILESCC[C@@H](C(N)=O)N1CC(OS(=O)(=O)CC)CCC1=O
InChIInChI=1S/C11H20N2O5S/c1-3-9(11(12)15)13-7-8(5-6-10(13)14)18-19(16,17)4-2/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8?,9-/m0/s1
InChIKeyYFENTPSMPXJJKG-GKAPJAKFSA-N
MW292.36 g/mol
LogP-0.39
Rot. Bonds6

About [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate

[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate (PubChem CID 87937625) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate.

Molecular Properties

Compound Name[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate
PubChem CID87937625
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate
SMILESCC[C@@H](C(N)=O)N1CC(OS(=O)(=O)CC)CCC1=O
InChIInChI=1S/C11H20N2O5S/c1-3-9(11(12)15)13-7-8(5-6-10(13)14)18-19(16,17)4-2/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8?,9-/m0/s1
InChIKeyYFENTPSMPXJJKG-GKAPJAKFSA-N
XLogP-0.39
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate?
The IUPAC name of [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate (CID 87937625) is [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate.
What is the SMILES notation for [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate?
The canonical SMILES for [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate is CC[C@@H](C(N)=O)N1CC(OS(=O)(=O)CC)CCC1=O.
What is the InChIKey of [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate?
The InChIKey is YFENTPSMPXJJKG-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-3-9(11(12)15)13-7-8(5-6-10(13)14)18-19(16,17)4-2/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8?,9-/m0/s1.
What are the key properties of [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate?
[1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate has a molecular weight of 292.36 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-1-amino-1-oxobutan-2-yl]-6-oxopiperidin-3-yl] ethanesulfonate is sourced from PubChem (CID 87937625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).