methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate

C21H26N2O8S — CID 70448029

IUPACmethyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](C(C)(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1SC
InChIInChI=1S/C21H26N2O8S/c1-12(2)16(19(25)29-5)22-17(24)15(18(22)32-6)21(3,4)31-20(26)30-11-13-7-9-14(10-8-13)23(27)28/h7-10,15,18H,11H2,1-6H3/t15-,18-/m1/s1
InChIKeyOBJICLRVVABCCH-CRAIPNDOSA-N
MW466.51 g/mol
LogP3.64
Rot. Bonds8

About methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate

methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate (PubChem CID 70448029) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
PubChem CID70448029
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Namemethyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](C(C)(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1SC
InChIInChI=1S/C21H26N2O8S/c1-12(2)16(19(25)29-5)22-17(24)15(18(22)32-6)21(3,4)31-20(26)30-11-13-7-9-14(10-8-13)23(27)28/h7-10,15,18H,11H2,1-6H3/t15-,18-/m1/s1
InChIKeyOBJICLRVVABCCH-CRAIPNDOSA-N
XLogP3.64
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56605580
methyl 3-methyl-2-[2-[2-methylidene-4-[(4-nitrophenyl)methoxy]-4-oxobutyl]-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]but-2-enoate
CID 57090914
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88704707
(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
(4-nitrophenyl)methyl (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770433
(4-nitrophenyl)methyl 3-methyl-2-[(3S,4R)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]but-2-enoate
CID 86753536
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate?
The IUPAC name of methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate (CID 70448029) is methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@@H](C(C)(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1SC.
What is the InChIKey of methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate?
The InChIKey is OBJICLRVVABCCH-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26N2O8S/c1-12(2)16(19(25)29-5)22-17(24)15(18(22)32-6)21(3,4)31-20(26)30-11-13-7-9-14(10-8-13)23(27)28/h7-10,15,18H,11H2,1-6H3/t15-,18-/m1/s1.
What are the key properties of methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate?
methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate has a molecular weight of 466.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 70448029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).