(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid

C18H19NO5S — CID 67589218

IUPAC(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(C(=O)Cc2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-3-7-15(8-4-12)17(20)11-14-5-9-16(10-6-14)25(23,24)19-13(2)18(21)22/h3-10,13,19H,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyTXEWNVJVTZDTTR-CYBMUJFWSA-N
MW361.42 g/mol
LogP2.17
Rot. Bonds7

About (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid

(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 67589218) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
PubChem CID67589218
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(C(=O)Cc2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-3-7-15(8-4-12)17(20)11-14-5-9-16(10-6-14)25(23,24)19-13(2)18(21)22/h3-10,13,19H,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyTXEWNVJVTZDTTR-CYBMUJFWSA-N
XLogP2.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
N-[(2R)-1-hydroxy-4-oxo-4-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102527600
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
N-methyl-4-phenacylbenzenesulfonamide
CID 63199150
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid (CID 67589218) is (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid is Cc1ccc(C(=O)Cc2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is TXEWNVJVTZDTTR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-3-7-15(8-4-12)17(20)11-14-5-9-16(10-6-14)25(23,24)19-13(2)18(21)22/h3-10,13,19H,11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 67589218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).