[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

C13H16N2O8S — CID 70482727

IUPAC[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1C
InChIInChI=1S/C13H16N2O8S/c1-7-11(13(17)15(7)23-24(18,19)20)14-12(16)10-8(21-2)5-4-6-9(10)22-3/h4-7,11H,1-3H3,(H,14,16)(H,18,19,20)/t7?,11-/m0/s1
InChIKeyMQPSFPILHAUGMS-QRIDDKLISA-N
MW360.34 g/mol
LogP-0.23
Rot. Bonds6

About [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 70482727) has the molecular formula C13H16N2O8S and a molecular weight of 360.34 g/mol. Its IUPAC name is [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
PubChem CID70482727
Molecular FormulaC13H16N2O8S
Molecular Weight360.34 g/mol
Exact Mass360.06
IUPAC Name[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1C
InChIInChI=1S/C13H16N2O8S/c1-7-11(13(17)15(7)23-24(18,19)20)14-12(16)10-8(21-2)5-4-6-9(10)22-3/h4-7,11H,1-3H3,(H,14,16)(H,18,19,20)/t7?,11-/m0/s1
InChIKeyMQPSFPILHAUGMS-QRIDDKLISA-N
XLogP-0.23
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(S)-N-((1-Ethylpyrrolidin-2-yl)methyl)-2-hydroxy-6-methoxybenzamide
CID 10956830
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2,6-dimethoxy-benzamide
CID 15565706
2,6-dimethoxy-N-(1-methyl-3-phenylpropyl)benzamide
CID 3733052
N-ethyl-2-(2,6-dimethoxybenzamidomethyl)pyrrolidine hydrochloride
CID 15565705
[(1s)-1-{[(2,6-Dimethoxyphenyl)carbonyl]amino}ethyl]boronic Acid
CID 52948893
(2,6-Dimethoxy-phenyl)-piperazin-1-yl-methanone
CID 3143538
Fla 981
CID 125442
2,6-dimethoxy-N-(1-phenylethyl)benzamide
CID 2841939
N-(2-hydrazinyl-2-oxoethyl)-2,6-dimethoxybenzamide
CID 10658517
1-(2,4-dimethoxybenzoyl)-2-methyl-N-propan-2-ylazetidine-2-carboxamide
CID 49795588
2,6-bis(methyloxy)-N-propylbenzamide
CID 1722514
N-((1-ethylpyrrolidin-2-yl)methyl)-2,6-dimethoxybenzamide
CID 5323844

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The IUPAC name of [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 70482727) is [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.
What is the SMILES notation for [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The canonical SMILES for [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1C.
What is the InChIKey of [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The InChIKey is MQPSFPILHAUGMS-QRIDDKLISA-N. The full InChI is InChI=1S/C13H16N2O8S/c1-7-11(13(17)15(7)23-24(18,19)20)14-12(16)10-8(21-2)5-4-6-9(10)22-3/h4-7,11H,1-3H3,(H,14,16)(H,18,19,20)/t7?,11-/m0/s1.
What are the key properties of [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?
[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 360.34 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 70482727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).