[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C20H30N2O5S — CID 16565526

IUPAC[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c1-15-10-12-18(13-11-15)28(25,26)22-16(2)20(24)27-14-19(23)21-17-8-6-4-3-5-7-9-17/h10-13,16-17,22H,3-9,14H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyIBXOTBPMWNXPCJ-INIZCTEOSA-N
MW410.54 g/mol
LogP2.43
Rot. Bonds7

About [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16565526) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16565526
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c1-15-10-12-18(13-11-15)28(25,26)22-16(2)20(24)27-14-19(23)21-17-8-6-4-3-5-7-9-17/h10-13,16-17,22H,3-9,14H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyIBXOTBPMWNXPCJ-INIZCTEOSA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323822
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-cycloheptylacetamide
CID 1307702
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24526325
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16565526) is [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IBXOTBPMWNXPCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-15-10-12-18(13-11-15)28(25,26)22-16(2)20(24)27-14-19(23)21-17-8-6-4-3-5-7-9-17/h10-13,16-17,22H,3-9,14H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 410.54 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).