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

C18H18N2O4S — CID 10594564

IUPAC(2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyAGRDSOUIPBKOKQ-KRWDZBQOSA-N
MW358.42 g/mol
LogP2.61
Rot. Bonds6

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

(2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10594564) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10594564
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyAGRDSOUIPBKOKQ-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10594564) is (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is AGRDSOUIPBKOKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-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 (2S)-2-[[4-(4-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10594564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).