(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate

C30H37N3O6S3Si — CID 88675034

IUPAC(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C[C@@](SSc2cccc3scnc23)([C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C30H37N3O6S3Si/c1-19(2)26(27(34)38-16-21-12-14-22(15-13-21)33(36)37)32-17-30(28(32)35,20(3)39-43(7,8)29(4,5)6)42-41-24-11-9-10-23-25(24)31-18-40-23/h9-15,18,20H,16-17H2,1-8H3/t20-,30-/m1/s1
InChIKeySJXVUILZEQAXRR-PRAQEBQASA-N
MW659.93 g/mol
LogP7.97
Rot. Bonds11

About (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate

(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 88675034) has the molecular formula C30H37N3O6S3Si and a molecular weight of 659.93 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID88675034
Molecular FormulaC30H37N3O6S3Si
Molecular Weight659.93 g/mol
Exact Mass659.16
IUPAC Name(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C[C@@](SSc2cccc3scnc23)([C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C30H37N3O6S3Si/c1-19(2)26(27(34)38-16-21-12-14-22(15-13-21)33(36)37)32-17-30(28(32)35,20(3)39-43(7,8)29(4,5)6)42-41-24-11-9-10-23-25(24)31-18-40-23/h9-15,18,20H,16-17H2,1-8H3/t20-,30-/m1/s1
InChIKeySJXVUILZEQAXRR-PRAQEBQASA-N
XLogP7.97
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.93
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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

(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464
(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57323430
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70409611
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 57282690
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
prop-2-enyl 2-[3-[4-(bromomethyl)phenyl]sulfanyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 19851487
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56636165
(4-nitrophenyl)methyl 2-(3,3-dibromo-2-oxo-1-sulfidoazetidin-1-ium-1-yl)-3-methylbut-2-enoate
CID 88518048
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 88675034) is (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C[C@@](SSc2cccc3scnc23)([C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is SJXVUILZEQAXRR-PRAQEBQASA-N. The full InChI is InChI=1S/C30H37N3O6S3Si/c1-19(2)26(27(34)38-16-21-12-14-22(15-13-21)33(36)37)32-17-30(28(32)35,20(3)39-43(7,8)29(4,5)6)42-41-24-11-9-10-23-25(24)31-18-40-23/h9-15,18,20H,16-17H2,1-8H3/t20-,30-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate?
(4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 659.93 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88675034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).