(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid

C10H14N4O13S — CID 87695523

IUPAC(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H14N4O13S/c11-6(8(16)17)1-28-2-7(15)9(18)25-3-10(12(19)20,4-26-13(21)22)5-27-14(23)24/h6H,1-5,11H2,(H,16,17)/t6-/m0/s1
InChIKeyWXKWOFBSHSBIDF-LURJTMIESA-N
MW430.30 g/mol
LogP-2.32
Rot. Bonds15

About (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid (PubChem CID 87695523) has the molecular formula C10H14N4O13S and a molecular weight of 430.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
PubChem CID87695523
Molecular FormulaC10H14N4O13S
Molecular Weight430.30 g/mol
Exact Mass430.03
IUPAC Name(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H14N4O13S/c11-6(8(16)17)1-28-2-7(15)9(18)25-3-10(12(19)20,4-26-13(21)22)5-27-14(23)24/h6H,1-5,11H2,(H,16,17)/t6-/m0/s1
InChIKeyWXKWOFBSHSBIDF-LURJTMIESA-N
XLogP-2.32
TPSA254.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
CID 87695815
(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 87695440
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
CID 11162833
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-amino-3-(2-chloroprop-2-enylsulfanyl)propanoic acid
CID 24696064
2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid
CID 129098455
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid (CID 87695523) is (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid is N[C@@H](CSCC(=O)C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The InChIKey is WXKWOFBSHSBIDF-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N4O13S/c11-6(8(16)17)1-28-2-7(15)9(18)25-3-10(12(19)20,4-26-13(21)22)5-27-14(23)24/h6H,1-5,11H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid has a molecular weight of 430.30 g/mol, XLogP of -2.32, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 87695523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).