(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid

C15H19NO4S — CID 162412982

IUPAC(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid
SMILESCC(C(=O)O)[C@@H](Cc1ccccc1)S(=O)(=O)CCCC#N
InChIInChI=1S/C15H19NO4S/c1-12(15(17)18)14(11-13-7-3-2-4-8-13)21(19,20)10-6-5-9-16/h2-4,7-8,12,14H,5-6,10-11H2,1H3,(H,17,18)/t12?,14-/m1/s1
InChIKeyFZYJLGSERHPHKL-TYZXPVIJSA-N
MW309.39 g/mol
LogP2.04
Rot. Bonds8

About (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid

(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid (PubChem CID 162412982) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid
PubChem CID162412982
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid
SMILESCC(C(=O)O)[C@@H](Cc1ccccc1)S(=O)(=O)CCCC#N
InChIInChI=1S/C15H19NO4S/c1-12(15(17)18)14(11-13-7-3-2-4-8-13)21(19,20)10-6-5-9-16/h2-4,7-8,12,14H,5-6,10-11H2,1H3,(H,17,18)/t12?,14-/m1/s1
InChIKeyFZYJLGSERHPHKL-TYZXPVIJSA-N
XLogP2.04
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid (CID 162412982) is (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid is CC(C(=O)O)[C@@H](Cc1ccccc1)S(=O)(=O)CCCC#N.
What is the InChIKey of (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid?
The InChIKey is FZYJLGSERHPHKL-TYZXPVIJSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12(15(17)18)14(11-13-7-3-2-4-8-13)21(19,20)10-6-5-9-16/h2-4,7-8,12,14H,5-6,10-11H2,1H3,(H,17,18)/t12?,14-/m1/s1.
What are the key properties of (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid?
(3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-cyanopropylsulfonyl)-2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 162412982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).