benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid

C17H21NO5S — CID 2802424

IUPACbenzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid
SMILESC[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyNWOPHJSSBMABBD-QRPNPIFTSA-N
MW351.42 g/mol
LogP2.32
Rot. Bonds4

About benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid

benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid (PubChem CID 2802424) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid
PubChem CID2802424
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namebenzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid
SMILESC[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyNWOPHJSSBMABBD-QRPNPIFTSA-N
XLogP2.32
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid (CID 2802424) is benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid is C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid?
The InChIKey is NWOPHJSSBMABBD-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid?
benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid has a molecular weight of 351.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 2802424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).