1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid

C29H28N2O6S — CID 13424498

IUPAC1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)c2ccc(C)cc2)C1S(=O)O
InChIInChI=1S/C29H28N2O6S/c1-18(2)24(29(34)37-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(33)23(28(31)38(35)36)30-26(32)22-16-14-19(3)15-17-22/h4-17,23,25,28H,1-3H3,(H,30,32)(H,35,36)
InChIKeyBUWDXFRRAVZWBH-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.11
Rot. Bonds8

About 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid

1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid (PubChem CID 13424498) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid.

Molecular Properties

Compound Name1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
PubChem CID13424498
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)c2ccc(C)cc2)C1S(=O)O
InChIInChI=1S/C29H28N2O6S/c1-18(2)24(29(34)37-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(33)23(28(31)38(35)36)30-26(32)22-16-14-19(3)15-17-22/h4-17,23,25,28H,1-3H3,(H,30,32)(H,35,36)
InChIKeyBUWDXFRRAVZWBH-UHFFFAOYSA-N
XLogP4.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 88670756
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 14659823
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
CID 20544889
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
benzhydryl 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 13276947
(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid
CID 14659865

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?
The IUPAC name of 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid (CID 13424498) is 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid.
What is the SMILES notation for 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?
The canonical SMILES for 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)c2ccc(C)cc2)C1S(=O)O.
What is the InChIKey of 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?
The InChIKey is BUWDXFRRAVZWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-18(2)24(29(34)37-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(33)23(28(31)38(35)36)30-26(32)22-16-14-19(3)15-17-22/h4-17,23,25,28H,1-3H3,(H,30,32)(H,35,36).
What are the key properties of 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid has a molecular weight of 532.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid is sourced from PubChem (CID 13424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).