3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate

C17H21NO5S — CID 174390135

IUPAC3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCc1ccccc1.NCCC(=O)O
InChIInChI=1S/C14H14O3S.C3H7NO2/c1-12-7-5-6-10-14(12)18(15,16)17-11-13-8-3-2-4-9-13;4-2-1-3(5)6/h2-10H,11H2,1H3;1-2,4H2,(H,5,6)
InChIKeyFSOMHTBOJQAZFO-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.32
Rot. Bonds6

About 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate

3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate (PubChem CID 174390135) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
PubChem CID174390135
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCc1ccccc1.NCCC(=O)O
InChIInChI=1S/C14H14O3S.C3H7NO2/c1-12-7-5-6-10-14(12)18(15,16)17-11-13-8-3-2-4-9-13;4-2-1-3(5)6/h2-10H,11H2,1H3;1-2,4H2,(H,5,6)
InChIKeyFSOMHTBOJQAZFO-UHFFFAOYSA-N
XLogP2.32
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
CID 23443884
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
CID 175921025
CID 175921025
benzyl 2-amino-2-oxoethanesulfonate
CID 91486530
benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
CID 174490368
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid
CID 174493821
benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
CID 168865638
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate
CID 91407853

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate?
The IUPAC name of 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate (CID 174390135) is 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate.
What is the SMILES notation for 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate?
The canonical SMILES for 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCc1ccccc1.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate?
The InChIKey is FSOMHTBOJQAZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S.C3H7NO2/c1-12-7-5-6-10-14(12)18(15,16)17-11-13-8-3-2-4-9-13;4-2-1-3(5)6/h2-10H,11H2,1H3;1-2,4H2,(H,5,6).
What are the key properties of 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate?
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate has a molecular weight of 351.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate is sourced from PubChem (CID 174390135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).