methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate

C23H30N2O5S — CID 24554440

IUPACmethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-23(2,3)18-10-12-19(13-11-18)31(28,29)24-15-14-21(26)25-20(16-22(27)30-4)17-8-6-5-7-9-17/h5-13,20,24H,14-16H2,1-4H3,(H,25,26)
InChIKeyFKGOJRHPKBZNJW-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.07
Rot. Bonds9

About methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate (PubChem CID 24554440) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
PubChem CID24554440
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-23(2,3)18-10-12-19(13-11-18)31(28,29)24-15-14-21(26)25-20(16-22(27)30-4)17-8-6-5-7-9-17/h5-13,20,24H,14-16H2,1-4H3,(H,25,26)
InChIKeyFKGOJRHPKBZNJW-UHFFFAOYSA-N
XLogP3.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440320
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55439601
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate
CID 24516849
methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440587
3-[(4-tert-butylphenyl)sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806909
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate (CID 24554440) is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The InChIKey is FKGOJRHPKBZNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-23(2,3)18-10-12-19(13-11-18)31(28,29)24-15-14-21(26)25-20(16-22(27)30-4)17-8-6-5-7-9-17/h5-13,20,24H,14-16H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate has a molecular weight of 446.57 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 24554440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).