(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate

C24H20N4O13S — CID 173389796

IUPAC(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate
SMILESCC(O)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H]1C(O)S(C)(=O)=O
InChIInChI=1S/C24H20N4O13S/c1-11(29)17(23(33)41-10-12-3-5-13(6-4-12)27(35)36)25-19(24(34)42(2,39)40)18(22(25)32)26-20(30)15-8-7-14(28(37)38)9-16(15)21(26)31/h3-9,18-19,24,29,34H,10H2,1-2H3/t18-,19-,24?/m0/s1
InChIKeyZZXVEHXOUKZGOC-QHEXFSSWSA-N
MW604.51 g/mol
LogP0.57
Rot. Bonds9

About (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate

(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate (PubChem CID 173389796) has the molecular formula C24H20N4O13S and a molecular weight of 604.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate
PubChem CID173389796
Molecular FormulaC24H20N4O13S
Molecular Weight604.51 g/mol
Exact Mass604.07
IUPAC Name(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate
SMILESCC(O)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H]1C(O)S(C)(=O)=O
InChIInChI=1S/C24H20N4O13S/c1-11(29)17(23(33)41-10-12-3-5-13(6-4-12)27(35)36)25-19(24(34)42(2,39)40)18(22(25)32)26-20(30)15-8-7-14(28(37)38)9-16(15)21(26)31/h3-9,18-19,24,29,34H,10H2,1-2H3/t18-,19-,24?/m0/s1
InChIKeyZZXVEHXOUKZGOC-QHEXFSSWSA-N
XLogP0.57
TPSA244.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
CID 67798773
(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
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bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
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CID 70610277
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
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CID 19590647
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CID 88786464
(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
benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate (CID 173389796) is (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate is CC(O)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H]1C(O)S(C)(=O)=O.
What is the InChIKey of (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate?
The InChIKey is ZZXVEHXOUKZGOC-QHEXFSSWSA-N. The full InChI is InChI=1S/C24H20N4O13S/c1-11(29)17(23(33)41-10-12-3-5-13(6-4-12)27(35)36)25-19(24(34)42(2,39)40)18(22(25)32)26-20(30)15-8-7-14(28(37)38)9-16(15)21(26)31/h3-9,18-19,24,29,34H,10H2,1-2H3/t18-,19-,24?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate?
(4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate has a molecular weight of 604.51 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-hydroxy-2-[(2S,3S)-2-[hydroxy(methylsulfonyl)methyl]-3-(5-nitro-1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 173389796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).