tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate

C21H26FNO4S — CID 162405573

IUPACtert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC[C@H](Cc2cccc(F)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26FNO4S/c1-15-8-10-19(11-9-15)28(25,26)23-14-17(20(24)27-21(2,3)4)12-16-6-5-7-18(22)13-16/h5-11,13,17,23H,12,14H2,1-4H3/t17-/m0/s1
InChIKeyBOFJGRKCBJIBDR-KRWDZBQOSA-N
MW407.51 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate

tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 162405573) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID162405573
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC[C@H](Cc2cccc(F)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26FNO4S/c1-15-8-10-19(11-9-15)28(25,26)23-14-17(20(24)27-21(2,3)4)12-16-6-5-7-18(22)13-16/h5-11,13,17,23H,12,14H2,1-4H3/t17-/m0/s1
InChIKeyBOFJGRKCBJIBDR-KRWDZBQOSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
trans-4-({[(4-Methylphenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
CID 1388301
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
3-{4-[(2-Phenylethyl)sulfamoyl]phenyl}propanoic acid
CID 970863
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672
2-[(1S,4S,5S)-4-[[(3-fluorophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029578
4-methyl-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023259
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029736
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 162405573) is tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC[C@H](Cc2cccc(F)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is BOFJGRKCBJIBDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-15-8-10-19(11-9-15)28(25,26)23-14-17(20(24)27-21(2,3)4)12-16-6-5-7-18(22)13-16/h5-11,13,17,23H,12,14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate?
tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 407.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 162405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).