(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid

C15H17N3O11S — CID 87695815

IUPAC(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)C(=O)OCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H17N3O11S/c16-12(14(20)21)7-30-8-13(19)15(22)27-4-9-1-10(5-28-17(23)24)3-11(2-9)6-29-18(25)26/h1-3,12H,4-8,16H2,(H,20,21)/t12-/m0/s1
InChIKeyMKFPWMDOHXJDLG-LBPRGKRZSA-N
MW447.38 g/mol
LogP-0.14
Rot. Bonds14

About (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid (PubChem CID 87695815) has the molecular formula C15H17N3O11S and a molecular weight of 447.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
PubChem CID87695815
Molecular FormulaC15H17N3O11S
Molecular Weight447.38 g/mol
Exact Mass447.06
IUPAC Name(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)C(=O)OCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H17N3O11S/c16-12(14(20)21)7-30-8-13(19)15(22)27-4-9-1-10(5-28-17(23)24)3-11(2-9)6-29-18(25)26/h1-3,12H,4-8,16H2,(H,20,21)/t12-/m0/s1
InChIKeyMKFPWMDOHXJDLG-LBPRGKRZSA-N
XLogP-0.14
TPSA211.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[2-nitro-3-nitrooxy-2-(nitrooxymethyl)propoxy]-2,3-dioxopropyl]sulfanylpropanoic acid
CID 87695523
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
(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
2-amino-3-(2-chloroprop-2-enylsulfanyl)propanoic acid
CID 24696064
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(4-aminooxyphenyl)methyl nitrate
CID 144534541
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid (CID 87695815) is (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid is N[C@@H](CSCC(=O)C(=O)OCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
The InChIKey is MKFPWMDOHXJDLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O11S/c16-12(14(20)21)7-30-8-13(19)15(22)27-4-9-1-10(5-28-17(23)24)3-11(2-9)6-29-18(25)26/h1-3,12H,4-8,16H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid has a molecular weight of 447.38 g/mol, XLogP of -0.14, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-[[3,5-bis(nitrooxymethyl)phenyl]methoxy]-2,3-dioxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 87695815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).