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

C14H20N2O6S2 — CID 139801325

IUPACpropyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S2/c1-3-9-22-14(17)13(8-10-23-2)15-24(20,21)12-6-4-11(5-7-12)16(18)19/h4-7,13,15H,3,8-10H2,1-2H3/t13-/m1/s1
InChIKeyDHWSKSUHAJIVMA-CYBMUJFWSA-N
MW376.46 g/mol
LogP1.95
Rot. Bonds10

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

propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 139801325) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namepropyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID139801325
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Namepropyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S2/c1-3-9-22-14(17)13(8-10-23-2)15-24(20,21)12-6-4-11(5-7-12)16(18)19/h4-7,13,15H,3,8-10H2,1-2H3/t13-/m1/s1
InChIKeyDHWSKSUHAJIVMA-CYBMUJFWSA-N
XLogP1.95
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.95
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

ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
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
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295
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
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513

Frequently Asked Questions

What is the IUPAC name of propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate (CID 139801325) is propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate is CCCOC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is DHWSKSUHAJIVMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-3-9-22-14(17)13(8-10-23-2)15-24(20,21)12-6-4-11(5-7-12)16(18)19/h4-7,13,15H,3,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate?
propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 376.46 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 139801325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).