1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

C27H31BrN4O10S — CID 22821370

IUPAC1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@@H]1C(Br)CSC(C)(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31BrN4O10S/c1-16(41-42-22(33)12-17-4-8-19(9-5-17)31(36)37)23-24(30-25(23)34)21(28)14-43-27(2,3)15-29-26(35)40-13-18-6-10-20(11-7-18)32(38)39/h4-11,16,21,23-24H,12-15H2,1-3H3,(H,29,35)(H,30,34)/t16?,21?,23-,24-/m1/s1
InChIKeyJLNIAPNESXOYNQ-BSORRLQTSA-N
MW683.53 g/mol
LogP4.23
Rot. Bonds15

About 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (PubChem CID 22821370) has the molecular formula C27H31BrN4O10S and a molecular weight of 683.53 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.

Molecular Properties

Compound Name1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
PubChem CID22821370
Molecular FormulaC27H31BrN4O10S
Molecular Weight683.53 g/mol
Exact Mass682.09
IUPAC Name1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@@H]1C(Br)CSC(C)(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31BrN4O10S/c1-16(41-42-22(33)12-17-4-8-19(9-5-17)31(36)37)23-24(30-25(23)34)21(28)14-43-27(2,3)15-29-26(35)40-13-18-6-10-20(11-7-18)32(38)39/h4-11,16,21,23-24H,12-15H2,1-3H3,(H,29,35)(H,30,34)/t16?,21?,23-,24-/m1/s1
InChIKeyJLNIAPNESXOYNQ-BSORRLQTSA-N
XLogP4.23
TPSA189.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821372
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The IUPAC name of 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (CID 22821370) is 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.
What is the SMILES notation for 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The canonical SMILES for 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is CC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N[C@@H]1C(Br)CSC(C)(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The InChIKey is JLNIAPNESXOYNQ-BSORRLQTSA-N. The full InChI is InChI=1S/C27H31BrN4O10S/c1-16(41-42-22(33)12-17-4-8-19(9-5-17)31(36)37)23-24(30-25(23)34)21(28)14-43-27(2,3)15-29-26(35)40-13-18-6-10-20(11-7-18)32(38)39/h4-11,16,21,23-24H,12-15H2,1-3H3,(H,29,35)(H,30,34)/t16?,21?,23-,24-/m1/s1.
What are the key properties of 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate has a molecular weight of 683.53 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is sourced from PubChem (CID 22821370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).