[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate

C16H20N2O9S2 — CID 175492910

IUPAC[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)ON1OCCO1)OCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O9S2/c19-10-13-2-1-12(9-14(13)17(22)23)11-24-15(20)3-7-28-29-8-4-16(21)27-18-25-5-6-26-18/h1-2,9,19H,3-8,10-11H2
InChIKeyXIUPRSAXXJYNOX-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.93
Rot. Bonds12

About [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate

[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate (PubChem CID 175492910) has the molecular formula C16H20N2O9S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
PubChem CID175492910
Molecular FormulaC16H20N2O9S2
Molecular Weight448.48 g/mol
Exact Mass448.06
IUPAC Name[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)ON1OCCO1)OCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O9S2/c19-10-13-2-1-12(9-14(13)17(22)23)11-24-15(20)3-7-28-29-8-4-16(21)27-18-25-5-6-26-18/h1-2,9,19H,3-8,10-11H2
InChIKeyXIUPRSAXXJYNOX-UHFFFAOYSA-N
XLogP1.93
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910
(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
CID 175103823
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
(3,4-dinitrophenyl)methyl acetate
CID 152629976
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
CID 175103420
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate (CID 175492910) is [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate is O=C(CCSSCCC(=O)ON1OCCO1)OCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is XIUPRSAXXJYNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O9S2/c19-10-13-2-1-12(9-14(13)17(22)23)11-24-15(20)3-7-28-29-8-4-16(21)27-18-25-5-6-26-18/h1-2,9,19H,3-8,10-11H2.
What are the key properties of [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate?
[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 448.48 g/mol, XLogP of 1.93, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 175492910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).