2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C13H14N2O8S — CID 21289885

IUPAC2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESCOC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H14N2O8S/c1-22-12(17)10-9(11(16)15(10)24(19,20)21)14-13(18)23-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,18)(H,19,20,21)
InChIKeyGOQNNJLEKYVVOV-UHFFFAOYSA-N
MW358.33 g/mol
LogP-0.53
Rot. Bonds5

About 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 21289885) has the molecular formula C13H14N2O8S and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID21289885
Molecular FormulaC13H14N2O8S
Molecular Weight358.33 g/mol
Exact Mass358.05
IUPAC Name2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESCOC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H14N2O8S/c1-22-12(17)10-9(11(16)15(10)24(19,20)21)14-13(18)23-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,18)(H,19,20,21)
InChIKeyGOQNNJLEKYVVOV-UHFFFAOYSA-N
XLogP-0.53
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 5-0.53
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

(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
CID 88521518
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88629243
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 21289885) is 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is COC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The InChIKey is GOQNNJLEKYVVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O8S/c1-22-12(17)10-9(11(16)15(10)24(19,20)21)14-13(18)23-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,18)(H,19,20,21).
What are the key properties of 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 358.33 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 21289885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).