methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate

C24H31N3O6S — CID 77218975

IUPACmethyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccc(C)cc2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H31N3O6S/c1-18-4-6-19(7-5-18)17-33-21-10-8-20(9-11-21)23(28)25-16-22(24(29)32-2)26-12-14-27(15-13-26)34(3,30)31/h4-11,22H,12-17H2,1-3H3,(H,25,28)
InChIKeyXUYIFTMVBMEDAL-UHFFFAOYSA-N
MW489.59 g/mol
LogP1.42
Rot. Bonds9

About methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate

methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate (PubChem CID 77218975) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
PubChem CID77218975
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namemethyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccc(C)cc2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H31N3O6S/c1-18-4-6-19(7-5-18)17-33-21-10-8-20(9-11-21)23(28)25-16-22(24(29)32-2)26-12-14-27(15-13-26)34(3,30)31/h4-11,22H,12-17H2,1-3H3,(H,25,28)
InChIKeyXUYIFTMVBMEDAL-UHFFFAOYSA-N
XLogP1.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
CID 140602784
3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 77218936
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
CID 88876311
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 86675012
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056993
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
CID 67057034
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
CID 88584775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate (CID 77218975) is methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate is COC(=O)C(CNC(=O)c1ccc(OCc2ccc(C)cc2)cc1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is XUYIFTMVBMEDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-18-4-6-19(7-5-18)17-33-21-10-8-20(9-11-21)23(28)25-16-22(24(29)32-2)26-12-14-27(15-13-26)34(3,30)31/h4-11,22H,12-17H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 489.59 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 77218975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).