4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium

C20H27NO5S — CID 11003739

IUPAC4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
SMILESCC(C)C[C@H]([NH3+])C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyQTQGHKVYLQBJLO-YDALLXLXSA-N
MW393.51 g/mol
LogP2.29
Rot. Bonds6

About 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium

4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium (PubChem CID 11003739) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
PubChem CID11003739
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
SMILESCC(C)C[C@H]([NH3+])C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyQTQGHKVYLQBJLO-YDALLXLXSA-N
XLogP2.29
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
CID 169430102
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120947
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium (CID 11003739) is 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium is CC(C)C[C@H]([NH3+])C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The InChIKey is QTQGHKVYLQBJLO-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium has a molecular weight of 393.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium is sourced from PubChem (CID 11003739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).