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

C24H32N2O5S — CID 55440320

IUPACmethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H32N2O5S/c1-17-6-8-18(9-7-17)21(16-23(28)31-5)26-22(27)14-15-25-32(29,30)20-12-10-19(11-13-20)24(2,3)4/h6-13,21,25H,14-16H2,1-5H3,(H,26,27)
InChIKeyRSXDXANCVCFBCJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.38
Rot. Bonds9

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

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate (PubChem CID 55440320) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
PubChem CID55440320
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H32N2O5S/c1-17-6-8-18(9-7-17)21(16-23(28)31-5)26-22(27)14-15-25-32(29,30)20-12-10-19(11-13-20)24(2,3)4/h6-13,21,25H,14-16H2,1-5H3,(H,26,27)
InChIKeyRSXDXANCVCFBCJ-UHFFFAOYSA-N
XLogP3.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
propan-2-yl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 46657276
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 (2R)-3-hydroxy-2-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]propanoate
CID 9277760
N-[1-(4-methylphenyl)ethyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55577678
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 24610211
methyl 3-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55439968
4-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 51965439
methyl 3-[3-(furan-2-carbonylamino)propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440381
methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440587
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate (CID 55440320) is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The InChIKey is RSXDXANCVCFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-17-6-8-18(9-7-17)21(16-23(28)31-5)26-22(27)14-15-25-32(29,30)20-12-10-19(11-13-20)24(2,3)4/h6-13,21,25H,14-16H2,1-5H3,(H,26,27).
What are the key properties of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 460.60 g/mol, XLogP of 3.38, 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-(4-methylphenyl)propanoate is sourced from PubChem (CID 55440320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).