3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate

C17H21NO5S — CID 162108927

IUPAC3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2)cc1.NCCC(=O)O
InChIInChI=1S/C14H14O3S.C3H7NO2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;4-2-1-3(5)6/h2-10H,11H2,1H3;1-2,4H2,(H,5,6)
InChIKeyZFWRCPJGFUWUBR-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.32
Rot. Bonds6

About 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate

3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate (PubChem CID 162108927) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
PubChem CID162108927
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2)cc1.NCCC(=O)O
InChIInChI=1S/C14H14O3S.C3H7NO2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;4-2-1-3(5)6/h2-10H,11H2,1H3;1-2,4H2,(H,5,6)
InChIKeyZFWRCPJGFUWUBR-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 2-methylbenzenesulfonate
CID 174390135
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
CID 158339073
CID 158339073
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate?
The IUPAC name of 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate (CID 162108927) is 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate?
The InChIKey is ZFWRCPJGFUWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S.C3H7NO2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;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 4-methylbenzenesulfonate?
3-aminopropanoic acid;benzyl 4-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 4-methylbenzenesulfonate is sourced from PubChem (CID 162108927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).