[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C19H28N2O5S — CID 2602500

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-14-7-9-16(10-8-14)27(24,25)20-12-11-19(23)26-13-18(22)21-17-6-4-3-5-15(17)2/h7-10,15,17,20H,3-6,11-13H2,1-2H3,(H,21,22)/t15-,17-/m0/s1
InChIKeySLMRPFITTZTBGB-RDJZCZTQSA-N
MW396.51 g/mol
LogP1.90
Rot. Bonds8

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2602500) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2602500
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-14-7-9-16(10-8-14)27(24,25)20-12-11-19(23)26-13-18(22)21-17-6-4-3-5-15(17)2/h7-10,15,17,20H,3-6,11-13H2,1-2H3,(H,21,22)/t15-,17-/m0/s1
InChIKeySLMRPFITTZTBGB-RDJZCZTQSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978309
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 15992422
3-[(4-bromophenyl)sulfonylamino]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9403540
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634039
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 18159331
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 11917240
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 46791952

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2602500) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is SLMRPFITTZTBGB-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14-7-9-16(10-8-14)27(24,25)20-12-11-19(23)26-13-18(22)21-17-6-4-3-5-15(17)2/h7-10,15,17,20H,3-6,11-13H2,1-2H3,(H,21,22)/t15-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 396.51 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2602500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).