methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C18H21NO4S — CID 10904156

IUPACmethyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-18(2,17(20)23-3)13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t18-/m1/s1
InChIKeyYEIIPOLSIUPLMP-GOSISDBHSA-N
MW347.44 g/mol
LogP2.45
Rot. Bonds6

About methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 10904156) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID10904156
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-18(2,17(20)23-3)13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t18-/m1/s1
InChIKeyYEIIPOLSIUPLMP-GOSISDBHSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
1-{[(4-Methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 874931
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
N-([1,1'-Biphenyl]-4-sulfonyl)-L-phenylalanine
CID 44372530
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
1-[(4-Methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 233823
6-Amino-2-[(4-phenylphenyl)sulfonylamino]hexanoic acid
CID 168294837

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 10904156) is methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@@](C)(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is YEIIPOLSIUPLMP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-18(2,17(20)23-3)13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 347.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 10904156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).