(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate

C17H19NO4S — CID 174911787

IUPAC(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
SMILESCN[C@@H](Cc1ccccc1)C(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)22-17(19)16(18-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyVJLWGEDKMGKSDZ-INIZCTEOSA-N
MW333.41 g/mol
LogP2.06
Rot. Bonds6

About (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate

(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate (PubChem CID 174911787) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
PubChem CID174911787
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
SMILESCN[C@@H](Cc1ccccc1)C(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)22-17(19)16(18-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyVJLWGEDKMGKSDZ-INIZCTEOSA-N
XLogP2.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 76764403
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate?
The IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate (CID 174911787) is (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate is CN[C@@H](Cc1ccccc1)C(=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate?
The InChIKey is VJLWGEDKMGKSDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)22-17(19)16(18-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate?
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate has a molecular weight of 333.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate is sourced from PubChem (CID 174911787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).