(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid

C20H21NO4S — CID 11793588

IUPAC(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-14(2)19(20(22)23)21-26(24,25)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16/h4-7,10-14,19,21H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyHAEIZFMEOGTXJF-LJQANCHMSA-N
MW371.46 g/mol
LogP2.78
Rot. Bonds5

About (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11793588) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11793588
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-14(2)19(20(22)23)21-26(24,25)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16/h4-7,10-14,19,21H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyHAEIZFMEOGTXJF-LJQANCHMSA-N
XLogP2.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid (CID 11793588) is (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is HAEIZFMEOGTXJF-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14(2)19(20(22)23)21-26(24,25)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16/h4-7,10-14,19,21H,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 371.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11793588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).