(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene

C15H15N3O6S3 — CID 86640149

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
SMILESN[C@@H](CS)C(=O)O.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S2.C3H7NO2S/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;4-2(1-7)3(5)6/h1-8H;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyXOBJTVVLJNAOHL-WNQIDUERSA-N
MW429.50 g/mol
LogP3.63
Rot. Bonds7

About (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene

(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene (PubChem CID 86640149) has the molecular formula C15H15N3O6S3 and a molecular weight of 429.50 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
PubChem CID86640149
Molecular FormulaC15H15N3O6S3
Molecular Weight429.50 g/mol
Exact Mass429.01
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
SMILESN[C@@H](CS)C(=O)O.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S2.C3H7NO2S/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;4-2(1-7)3(5)6/h1-8H;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyXOBJTVVLJNAOHL-WNQIDUERSA-N
XLogP3.63
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bismuth;2-amino-3-sulfanylpropanoic acid;nitrate
CID 21146932
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
CID 87623250
CID 87623250
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine
CID 19357603
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene (CID 86640149) is (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene is N[C@@H](CS)C(=O)O.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The InChIKey is XOBJTVVLJNAOHL-WNQIDUERSA-N. The full InChI is InChI=1S/C12H8N2O4S2.C3H7NO2S/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;4-2(1-7)3(5)6/h1-8H;2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene has a molecular weight of 429.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene is sourced from PubChem (CID 86640149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).