ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate

C13H18N2O6S2 — CID 139801356

IUPACethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O6S2/c1-3-21-13(16)12(8-9-22-2)14-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m1/s1
InChIKeyITTBTFZQJSMUHJ-GFCCVEGCSA-N
MW362.43 g/mol
LogP1.56
Rot. Bonds9

About ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate

ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 139801356) has the molecular formula C13H18N2O6S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID139801356
Molecular FormulaC13H18N2O6S2
Molecular Weight362.43 g/mol
Exact Mass362.06
IUPAC Nameethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O6S2/c1-3-21-13(16)12(8-9-22-2)14-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m1/s1
InChIKeyITTBTFZQJSMUHJ-GFCCVEGCSA-N
XLogP1.56
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801325
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate (CID 139801356) is ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate is CCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is ITTBTFZQJSMUHJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O6S2/c1-3-21-13(16)12(8-9-22-2)14-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 362.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 139801356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).