methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C21H24N2O4S — CID 10046547

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-9-14(2)20(15(3)10-13)28(25,26)23-19(21(24)27-4)11-16-12-22-18-8-6-5-7-17(16)18/h5-10,12,19,22-23H,11H2,1-4H3/t19-/m0/s1
InChIKeyJRZUDKJSYNBNFM-IBGZPJMESA-N
MW400.50 g/mol
LogP3.16
Rot. Bonds6

About methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 10046547) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID10046547
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-9-14(2)20(15(3)10-13)28(25,26)23-19(21(24)27-4)11-16-12-22-18-8-6-5-7-17(16)18/h5-10,12,19,22-23H,11H2,1-4H3/t19-/m0/s1
InChIKeyJRZUDKJSYNBNFM-IBGZPJMESA-N
XLogP3.16
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 90685600
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
CID 67589664
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 8942953

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 10046547) is methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is JRZUDKJSYNBNFM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-9-14(2)20(15(3)10-13)28(25,26)23-19(21(24)27-4)11-16-12-22-18-8-6-5-7-17(16)18/h5-10,12,19,22-23H,11H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 400.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 10046547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).