ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate

C24H33NO4S — CID 102462808

IUPACethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
SMILESCCOC(=O)[C@@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C24H33NO4S/c1-6-29-23(26)20(17-24(3,4)5)16-22(19-10-8-7-9-11-19)25-30(27,28)21-14-12-18(2)13-15-21/h7-15,20,22,25H,6,16-17H2,1-5H3/t20-,22+/m0/s1
InChIKeyYIQWCEWPSSYLFU-RBBKRZOGSA-N
MW431.60 g/mol
LogP5.02
Rot. Bonds9

About ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate

ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate (PubChem CID 102462808) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
PubChem CID102462808
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Nameethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
SMILESCCOC(=O)[C@@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C24H33NO4S/c1-6-29-23(26)20(17-24(3,4)5)16-22(19-10-8-7-9-11-19)25-30(27,28)21-14-12-18(2)13-15-21/h7-15,20,22,25H,6,16-17H2,1-5H3/t20-,22+/m0/s1
InChIKeyYIQWCEWPSSYLFU-RBBKRZOGSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate?
The IUPAC name of ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate (CID 102462808) is ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate.
What is the SMILES notation for ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate?
The canonical SMILES for ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate is CCOC(=O)[C@@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC(C)(C)C.
What is the InChIKey of ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate?
The InChIKey is YIQWCEWPSSYLFU-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-6-29-23(26)20(17-24(3,4)5)16-22(19-10-8-7-9-11-19)25-30(27,28)21-14-12-18(2)13-15-21/h7-15,20,22,25H,6,16-17H2,1-5H3/t20-,22+/m0/s1.
What are the key properties of ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate?
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate has a molecular weight of 431.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate is sourced from PubChem (CID 102462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).