[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

C20H26N4O8S — CID 69443596

IUPAC[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1NC(=O)C1NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C20H26N4O8S/c1-13(25)32-19-16(18(27)23-19)22-17(26)15(21-20(28)24-7-9-31-10-8-24)12-33(29,30)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-12H2,1H3,(H,21,28)(H,22,26)(H,23,27)
InChIKeyBRENAYZEMJPHQA-UHFFFAOYSA-N
MW482.52 g/mol
LogP-1.48
Rot. Bonds8

About [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 69443596) has the molecular formula C20H26N4O8S and a molecular weight of 482.52 g/mol. Its IUPAC name is [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
PubChem CID69443596
Molecular FormulaC20H26N4O8S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1NC(=O)C1NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C20H26N4O8S/c1-13(25)32-19-16(18(27)23-19)22-17(26)15(21-20(28)24-7-9-31-10-8-24)12-33(29,30)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-12H2,1H3,(H,21,28)(H,22,26)(H,23,27)
InChIKeyBRENAYZEMJPHQA-UHFFFAOYSA-N
XLogP-1.48
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 58824735
N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 131726314
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
N-[3-benzylsulfonyl-1-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 142244238
N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91096600
methyl 3-(2-hydroxypyrrolidin-3-yl)-2-[[2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]propanoate
CID 123771201
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 57011545
N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
CID 18392500
N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91004779

Frequently Asked Questions

What is the IUPAC name of [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (CID 69443596) is [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1NC(=O)C1NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is BRENAYZEMJPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O8S/c1-13(25)32-19-16(18(27)23-19)22-17(26)15(21-20(28)24-7-9-31-10-8-24)12-33(29,30)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-12H2,1H3,(H,21,28)(H,22,26)(H,23,27).
What are the key properties of [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 482.52 g/mol, XLogP of -1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 69443596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).