(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid

C18H21NO4S — CID 24901483

IUPAC(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)17(18(20)21)19(3)24(22,23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyPCJOKXDSKRYVJC-QGZVFWFLSA-N
MW347.44 g/mol
LogP3.08
Rot. Bonds6

About (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid

(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid (PubChem CID 24901483) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid
PubChem CID24901483
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)17(18(20)21)19(3)24(22,23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyPCJOKXDSKRYVJC-QGZVFWFLSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid (CID 24901483) is (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid is CC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid?
The InChIKey is PCJOKXDSKRYVJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(2)17(18(20)21)19(3)24(22,23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[methyl-(4-phenylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 24901483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).