methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C22H34N2O6S — CID 10874124

IUPACmethyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC1CCCCC1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34N2O6S/c1-16-11-13-18(14-12-16)31(27,28)24(21(26)30-22(2,3)4)19(20(25)29-5)15-23-17-9-7-6-8-10-17/h11-14,17,19,23H,6-10,15H2,1-5H3/t19-/m0/s1
InChIKeyWXQJKOKMZZCLQC-IBGZPJMESA-N
MW454.59 g/mol
LogP3.38
Rot. Bonds7

About methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 10874124) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID10874124
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Namemethyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC1CCCCC1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34N2O6S/c1-16-11-13-18(14-12-16)31(27,28)24(21(26)30-22(2,3)4)19(20(25)29-5)15-23-17-9-7-6-8-10-17/h11-14,17,19,23H,6-10,15H2,1-5H3/t19-/m0/s1
InChIKeyWXQJKOKMZZCLQC-IBGZPJMESA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate
CID 102371375
tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 102085453
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91509193
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547594

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 10874124) is methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](CNC1CCCCC1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is WXQJKOKMZZCLQC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-16-11-13-18(14-12-16)31(27,28)24(21(26)30-22(2,3)4)19(20(25)29-5)15-23-17-9-7-6-8-10-17/h11-14,17,19,23H,6-10,15H2,1-5H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 454.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 10874124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).