4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate

C12H19NO5S — CID 10334362

IUPAC4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate
SMILESCCc1ccc(S(=O)(=O)O)cc1.COC(=O)[C@H](C)N
InChIInChI=1S/C8H10O3S.C4H9NO2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5)4(6)7-2/h3-6H,2H2,1H3,(H,9,10,11);3H,5H2,1-2H3/t;3-/m.0/s1
InChIKeyMPWSVWHHMUSTPS-HVDRVSQOSA-N
MW289.35 g/mol
LogP1.00
Rot. Bonds3

About 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate

4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate (PubChem CID 10334362) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate
PubChem CID10334362
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate
SMILESCCc1ccc(S(=O)(=O)O)cc1.COC(=O)[C@H](C)N
InChIInChI=1S/C8H10O3S.C4H9NO2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5)4(6)7-2/h3-6H,2H2,1H3,(H,9,10,11);3H,5H2,1-2H3/t;3-/m.0/s1
InChIKeyMPWSVWHHMUSTPS-HVDRVSQOSA-N
XLogP1.00
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-aminopropanoate
CID 159707893
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
N-(2-amino-3-hydroxybutyl)-4-ethylbenzenesulfonamide
CID 64540425
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate
CID 116945955
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
methyl 2-(4-ethylphenyl)-2-(propylamino)acetate
CID 60795755
N-(1,1-dimethoxypropan-2-yl)-4-ethylbenzenesulfonamide
CID 3510544
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
methyl (2S)-2-[1-(4-ethylphenyl)propylamino]propanoate
CID 43723542

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate?
The IUPAC name of 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate (CID 10334362) is 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate.
What is the SMILES notation for 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate?
The canonical SMILES for 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate is CCc1ccc(S(=O)(=O)O)cc1.COC(=O)[C@H](C)N.
What is the InChIKey of 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate?
The InChIKey is MPWSVWHHMUSTPS-HVDRVSQOSA-N. The full InChI is InChI=1S/C8H10O3S.C4H9NO2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5)4(6)7-2/h3-6H,2H2,1H3,(H,9,10,11);3H,5H2,1-2H3/t;3-/m.0/s1.
What are the key properties of 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate?
4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate has a molecular weight of 289.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 10334362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).