(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H26N2O6 — CID 87519244

IUPAC(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CC[N+]([O-])(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C15H26N2O6/c1-10-5-6-17(22,12(18)7-10)9-11(8-13(19)20)16-14(21)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,19,20)/t10?,11-,17?/m0/s1
InChIKeyWQSIKDYKDMXKMZ-GCULGPDHSA-N
MW330.38 g/mol
LogP1.63
Rot. Bonds5

About (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 87519244) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID87519244
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CC[N+]([O-])(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C15H26N2O6/c1-10-5-6-17(22,12(18)7-10)9-11(8-13(19)20)16-14(21)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,19,20)/t10?,11-,17?/m0/s1
InChIKeyWQSIKDYKDMXKMZ-GCULGPDHSA-N
XLogP1.63
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 87519244) is (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC1CC[N+]([O-])(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)C1.
What is the InChIKey of (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is WQSIKDYKDMXKMZ-GCULGPDHSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-10-5-6-17(22,12(18)7-10)9-11(8-13(19)20)16-14(21)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,19,20)/t10?,11-,17?/m0/s1.
What are the key properties of (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 87519244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).