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

C16H21N3O8S2 — CID 175492901

IUPAC1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)ON1OCCO1)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O8S2/c20-11-13-2-1-12(9-14(13)18(23)24)10-17-15(21)3-7-28-29-8-4-16(22)27-19-25-5-6-26-19/h1-2,9,20H,3-8,10-11H2,(H,17,21)
InChIKeyAONNEAFOLXQBTK-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.50
Rot. Bonds12

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

1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 175492901) has the molecular formula C16H21N3O8S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
PubChem CID175492901
Molecular FormulaC16H21N3O8S2
Molecular Weight447.49 g/mol
Exact Mass447.08
IUPAC Name1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)ON1OCCO1)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O8S2/c20-11-13-2-1-12(9-14(13)18(23)24)10-17-15(21)3-7-28-29-8-4-16(22)27-19-25-5-6-26-19/h1-2,9,20H,3-8,10-11H2,(H,17,21)
InChIKeyAONNEAFOLXQBTK-UHFFFAOYSA-N
XLogP1.50
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
CID 175492910
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
CID 175103420
N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 156697519
(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
CID 175103823
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923

Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate (CID 175492901) is 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate is O=C(CCSSCCC(=O)ON1OCCO1)NCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is AONNEAFOLXQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O8S2/c20-11-13-2-1-12(9-14(13)18(23)24)10-17-15(21)3-7-28-29-8-4-16(22)27-19-25-5-6-26-19/h1-2,9,20H,3-8,10-11H2,(H,17,21).
What are the key properties of 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate?
1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 447.49 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 175492901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).