dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid

C25H27NO7S — CID 2808531

IUPACdibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyHLMUYZYLPUHSNV-NTISSMGPSA-N
MW485.56 g/mol
LogP3.43
Rot. Bonds8

About dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid

dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid (PubChem CID 2808531) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid
PubChem CID2808531
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Namedibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyHLMUYZYLPUHSNV-NTISSMGPSA-N
XLogP3.43
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid?
The IUPAC name of dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid (CID 2808531) is dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid.
What is the SMILES notation for dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid?
The canonical SMILES for dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid?
The InChIKey is HLMUYZYLPUHSNV-NTISSMGPSA-N. The full InChI is InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1.
What are the key properties of dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid?
dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid has a molecular weight of 485.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 2808531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).