methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate

C24H27NO6S — CID 15778714

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C#CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO6S/c1-18-11-13-20(14-12-18)32(28,29)25(16-15-22(26)31-24(2,3)4)21(23(27)30-5)17-19-9-7-6-8-10-19/h6-14,21H,17H2,1-5H3/t21-/m0/s1
InChIKeyDEUZRWRTBUPBHK-NRFANRHFSA-N
MW457.55 g/mol
LogP3.07
Rot. Bonds6

About methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate

methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate (PubChem CID 15778714) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate
PubChem CID15778714
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C#CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO6S/c1-18-11-13-20(14-12-18)32(28,29)25(16-15-22(26)31-24(2,3)4)21(23(27)30-5)17-19-9-7-6-8-10-19/h6-14,21H,17H2,1-5H3/t21-/m0/s1
InChIKeyDEUZRWRTBUPBHK-NRFANRHFSA-N
XLogP3.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9936936
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
Methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate
CID 24762011
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate (CID 15778714) is methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C#CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate?
The InChIKey is DEUZRWRTBUPBHK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-18-11-13-20(14-12-18)32(28,29)25(16-15-22(26)31-24(2,3)4)21(23(27)30-5)17-19-9-7-6-8-10-19/h6-14,21H,17H2,1-5H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate has a molecular weight of 457.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ynyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15778714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).