ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C22H25NO4S — CID 135055529

IUPACethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1=Cc2ccccc2CC1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)20-12-8-16(2)9-13-20)15-17-10-11-18-6-4-5-7-19(18)14-17/h4-9,12-14,21,23H,3,10-11,15H2,1-2H3/t21-/m0/s1
InChIKeyXEWGRXGQUGGKCC-NRFANRHFSA-N
MW399.51 g/mol
LogP3.62
Rot. Bonds7

About ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 135055529) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID135055529
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1=Cc2ccccc2CC1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)20-12-8-16(2)9-13-20)15-17-10-11-18-6-4-5-7-19(18)14-17/h4-9,12-14,21,23H,3,10-11,15H2,1-2H3/t21-/m0/s1
InChIKeyXEWGRXGQUGGKCC-NRFANRHFSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 135055529) is ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)[C@H](CC1=Cc2ccccc2CC1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XEWGRXGQUGGKCC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)20-12-8-16(2)9-13-20)15-17-10-11-18-6-4-5-7-19(18)14-17/h4-9,12-14,21,23H,3,10-11,15H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 399.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 135055529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).