1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate

C19H21NO6S — CID 10691849

IUPAC1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)Oc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-25-19(22)17(13-18(21)26-15-7-5-4-6-8-15)20-27(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1
InChIKeyWUPGZXGKYZJHBJ-KRWDZBQOSA-N
MW391.45 g/mol
LogP2.20
Rot. Bonds8

About 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate

1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate (PubChem CID 10691849) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate
PubChem CID10691849
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](CC(=O)Oc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-25-19(22)17(13-18(21)26-15-7-5-4-6-8-15)20-27(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1
InChIKeyWUPGZXGKYZJHBJ-KRWDZBQOSA-N
XLogP2.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate (CID 10691849) is 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate is CCOC(=O)[C@H](CC(=O)Oc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The InChIKey is WUPGZXGKYZJHBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-3-25-19(22)17(13-18(21)26-15-7-5-4-6-8-15)20-27(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate has a molecular weight of 391.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 10691849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).