(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C16H20N2O8S — CID 15058083

IUPAC(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)O)O1
InChIInChI=1S/C16H20N2O8S/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23)/t11-,12-,13+/m0/s1
InChIKeyRUGYGIQMNBHVNN-RWMBFGLXSA-N
MW400.41 g/mol
LogP0.45
Rot. Bonds5

About (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 15058083) has the molecular formula C16H20N2O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID15058083
Molecular FormulaC16H20N2O8S
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)O)O1
InChIInChI=1S/C16H20N2O8S/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23)/t11-,12-,13+/m0/s1
InChIKeyRUGYGIQMNBHVNN-RWMBFGLXSA-N
XLogP0.45
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.45
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

(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470794
Qollumrebyffsj-wosnltmfsa-
CID 23259045
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
2-(Carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
benzyl N-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamate
CID 15058081
2-Formamidoethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671336
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671338
[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671343
[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671344
[1-(Chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671345
[1-(Chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl carbonate
CID 15671349
2-Carbamoyloxyethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 19834464

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 15058083) is (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is CC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)O)O1.
What is the InChIKey of (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The InChIKey is RUGYGIQMNBHVNN-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H20N2O8S/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23)/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 400.41 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 15058083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).