[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate

C17H21NO6S — CID 139066623

IUPAC[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H]([NH3+])CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H13NO3.C7H8O3S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyNKTICNJFBXSNOI-FVGYRXGTSA-N
MW367.42 g/mol
LogP1.35
Rot. Bonds5

About [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate

[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate (PubChem CID 139066623) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
PubChem CID139066623
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H]([NH3+])CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H13NO3.C7H8O3S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyNKTICNJFBXSNOI-FVGYRXGTSA-N
XLogP1.35
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 125059760
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 28955234
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)
CID 139196449
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate (CID 139066623) is [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate is COc1ccc([C@@H]([NH3+])CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate?
The InChIKey is NKTICNJFBXSNOI-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO3.C7H8O3S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1.
What are the key properties of [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate?
[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate has a molecular weight of 367.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139066623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).