1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate

C12H15N2O11PS — CID 102427295

IUPAC1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OP(=O)(O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N2O11PS/c1-2-24-12(16)10(7-11(15)25-26(19,20)21)13-27(22,23)9-5-3-8(4-6-9)14(17)18/h3-6,10,13H,2,7H2,1H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyBCRSOXTXYAVEFA-JTQLQIEISA-N
MW426.30 g/mol
LogP-0.17
Rot. Bonds9

About 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate

1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate (PubChem CID 102427295) has the molecular formula C12H15N2O11PS and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
PubChem CID102427295
Molecular FormulaC12H15N2O11PS
Molecular Weight426.30 g/mol
Exact Mass426.01
IUPAC Name1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OP(=O)(O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N2O11PS/c1-2-24-12(16)10(7-11(15)25-26(19,20)21)13-27(22,23)9-5-3-8(4-6-9)14(17)18/h3-6,10,13H,2,7H2,1H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyBCRSOXTXYAVEFA-JTQLQIEISA-N
XLogP-0.17
TPSA199.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801325
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate
CID 154526156
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate (CID 102427295) is 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate is CCOC(=O)[C@H](CC(=O)OP(=O)(O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate?
The InChIKey is BCRSOXTXYAVEFA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N2O11PS/c1-2-24-12(16)10(7-11(15)25-26(19,20)21)13-27(22,23)9-5-3-8(4-6-9)14(17)18/h3-6,10,13H,2,7H2,1H3,(H2,19,20,21)/t10-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate?
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate has a molecular weight of 426.30 g/mol, XLogP of -0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 102427295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).