methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate

C16H15N3O8S — CID 86631884

IUPACmethyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O8S/c1-27-16(20)15(10-11-2-4-12(5-3-11)18(21)22)17-28(25,26)14-8-6-13(7-9-14)19(23)24/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyKGJYTBRBOGZPKC-HNNXBMFYSA-N
MW409.38 g/mol
LogP1.57
Rot. Bonds8

About methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate

methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 86631884) has the molecular formula C16H15N3O8S and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID86631884
Molecular FormulaC16H15N3O8S
Molecular Weight409.38 g/mol
Exact Mass409.06
IUPAC Namemethyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O8S/c1-27-16(20)15(10-11-2-4-12(5-3-11)18(21)22)17-28(25,26)14-8-6-13(7-9-14)19(23)24/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyKGJYTBRBOGZPKC-HNNXBMFYSA-N
XLogP1.57
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-3-(4-cyanophenyl)-2-[[1-[(4-nitrophenyl)sulfonylamino]cyclopropanecarbonyl]amino]propanoate
CID 178167796
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-3-[3-(2-ethoxy-2-oxoethyl)naphthalen-1-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 138979248
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate (CID 86631884) is methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is KGJYTBRBOGZPKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O8S/c1-27-16(20)15(10-11-2-4-12(5-3-11)18(21)22)17-28(25,26)14-8-6-13(7-9-14)19(23)24/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate?
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 409.38 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 86631884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).