(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid

C17H21NO5S — CID 87445407

IUPAC(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,11H2,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m1./s1
InChIKeyOHZUUHVBQFLIJY-SBSPUUFOSA-N
MW351.42 g/mol
LogP2.27
Rot. Bonds5

About (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid

(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid (PubChem CID 87445407) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid
PubChem CID87445407
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,11H2,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m1./s1
InChIKeyOHZUUHVBQFLIJY-SBSPUUFOSA-N
XLogP2.27
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid (CID 87445407) is (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is OHZUUHVBQFLIJY-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H13NO2.C7H8O3S/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,11H2,(H,12,13);2-5H,1H3,(H,8,9,10)/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid?
(3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 351.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-phenylbutanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87445407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).