methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate

C21H32N2O6S2 — CID 59154183

IUPACmethyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCC(CCOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N2O6S2/c1-16-4-6-18(7-5-16)31(26,27)29-14-10-17-8-12-23(13-9-17)21(25)22-19(11-15-30-3)20(24)28-2/h4-7,17,19H,8-15H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyLHVSAFNDDSHIBB-IBGZPJMESA-N
MW472.63 g/mol
LogP2.81
Rot. Bonds10

About methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59154183) has the molecular formula C21H32N2O6S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID59154183
Molecular FormulaC21H32N2O6S2
Molecular Weight472.63 g/mol
Exact Mass472.17
IUPAC Namemethyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCC(CCOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N2O6S2/c1-16-4-6-18(7-5-16)31(26,27)29-14-10-17-8-12-23(13-9-17)21(25)22-19(11-15-30-3)20(24)28-2/h4-7,17,19H,8-15H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyLHVSAFNDDSHIBB-IBGZPJMESA-N
XLogP2.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 87481298
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 89107150
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
CID 91287343

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate (CID 59154183) is methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCC(CCOS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LHVSAFNDDSHIBB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N2O6S2/c1-16-4-6-18(7-5-16)31(26,27)29-14-10-17-8-12-23(13-9-17)21(25)22-19(11-15-30-3)20(24)28-2/h4-7,17,19H,8-15H2,1-3H3,(H,22,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 472.63 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59154183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).