(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C18H18N2O4S — CID 57397306

IUPAC(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-19/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyVSPDBMPXQBCTGT-QGZVFWFLSA-N
MW358.42 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 57397306) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID57397306
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-19/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyVSPDBMPXQBCTGT-QGZVFWFLSA-N
XLogP2.61
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 175237902
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 57397306) is (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VSPDBMPXQBCTGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-19/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57397306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).