[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C19H27ClN2O6S — CID 40917950

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1
InChIInChI=1S/C19H27ClN2O6S/c1-13(23)18(22-29(26,27)16-10-8-14(20)9-11-16)19(25)28-12-17(24)21-15-6-4-2-3-5-7-15/h8-11,13,15,18,22-23H,2-7,12H2,1H3,(H,21,24)/t13-,18-/m1/s1
InChIKeyWQHKAAHATGKHJT-FZKQIMNGSA-N
MW446.95 g/mol
LogP1.75
Rot. Bonds8

About [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 40917950) has the molecular formula C19H27ClN2O6S and a molecular weight of 446.95 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID40917950
Molecular FormulaC19H27ClN2O6S
Molecular Weight446.95 g/mol
Exact Mass446.13
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1
InChIInChI=1S/C19H27ClN2O6S/c1-13(23)18(22-29(26,27)16-10-8-14(20)9-11-16)19(25)28-12-17(24)21-15-6-4-2-3-5-7-15/h8-11,13,15,18,22-23H,2-7,12H2,1H3,(H,21,24)/t13-,18-/m1/s1
InChIKeyWQHKAAHATGKHJT-FZKQIMNGSA-N
XLogP1.75
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169393
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 51122843
[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-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 40917950) is [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is WQHKAAHATGKHJT-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H27ClN2O6S/c1-13(23)18(22-29(26,27)16-10-8-14(20)9-11-16)19(25)28-12-17(24)21-15-6-4-2-3-5-7-15/h8-11,13,15,18,22-23H,2-7,12H2,1H3,(H,21,24)/t13-,18-/m1/s1.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 446.95 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 40917950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).