1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate

C20H23NO6S — CID 134922291

IUPAC1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C20H23NO6S/c1-4-27-20(23)18(17(19(22)26-3)15-8-6-5-7-9-15)21-28(24,25)16-12-10-14(2)11-13-16/h5-13,17-18,21H,4H2,1-3H3/t17-,18+/m0/s1
InChIKeyJRQILRGTOTWLKA-ZWKOTPCHSA-N
MW405.47 g/mol
LogP2.16
Rot. Bonds8

About 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate

1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate (PubChem CID 134922291) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate
PubChem CID134922291
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C20H23NO6S/c1-4-27-20(23)18(17(19(22)26-3)15-8-6-5-7-9-15)21-28(24,25)16-12-10-14(2)11-13-16/h5-13,17-18,21H,4H2,1-3H3/t17-,18+/m0/s1
InChIKeyJRQILRGTOTWLKA-ZWKOTPCHSA-N
XLogP2.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate with MolForge

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
Tosyl phenylalanine benzyl ester
CID 11144024
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
octyl (2R,3S)-2-(naphthalen-2-ylsulfonylamino)-3-phenylbutanoate
CID 168287180
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
N-Tosyl-D-phenylalanine
CID 686492

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate (CID 134922291) is 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate is CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate?
The InChIKey is JRQILRGTOTWLKA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-27-20(23)18(17(19(22)26-3)15-8-6-5-7-9-15)21-28(24,25)16-12-10-14(2)11-13-16/h5-13,17-18,21H,4H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate?
1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate has a molecular weight of 405.47 g/mol, XLogP of 2.16, 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-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate is sourced from PubChem (CID 134922291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).