[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C22H32N2O5S — CID 24526325

IUPAC[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H32N2O5S/c1-14-6-8-17(9-7-14)30(27,28)24-15(2)20(26)29-13-19(25)23-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,15-16,18,24H,10-13H2,1-5H3,(H,23,25)/t15-,16?,18?,22?/m0/s1
InChIKeyUPFQCHVUPGWCRY-VNSGOAHLSA-N
MW436.57 g/mol
LogP2.54
Rot. Bonds7

About [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 24526325) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID24526325
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H32N2O5S/c1-14-6-8-17(9-7-14)30(27,28)24-15(2)20(26)29-13-19(25)23-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,15-16,18,24H,10-13H2,1-5H3,(H,23,25)/t15-,16?,18?,22?/m0/s1
InChIKeyUPFQCHVUPGWCRY-VNSGOAHLSA-N
XLogP2.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
2-phenoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 2921422
1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
3-propan-2-yloxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 71942366
ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
CID 60660753
2-(3-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 62499999

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 24526325) is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is UPFQCHVUPGWCRY-VNSGOAHLSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-14-6-8-17(9-7-14)30(27,28)24-15(2)20(26)29-13-19(25)23-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,15-16,18,24H,10-13H2,1-5H3,(H,23,25)/t15-,16?,18?,22?/m0/s1.
What are the key properties of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 436.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24526325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).