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

C24H21NO4S — CID 67588376

IUPAC(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H21NO4S/c1-18-7-9-19(10-8-18)11-12-20-13-15-22(16-14-20)30(28,29)25-23(24(26)27)17-21-5-3-2-4-6-21/h2-10,13-16,23,25H,17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyCPBOCBLKXPMXCV-HSZRJFAPSA-N
MW419.50 g/mol
LogP3.37
Rot. Bonds6

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

(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 67588376) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID67588376
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H21NO4S/c1-18-7-9-19(10-8-18)11-12-20-13-15-22(16-14-20)30(28,29)25-23(24(26)27)17-21-5-3-2-4-6-21/h2-10,13-16,23,25H,17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyCPBOCBLKXPMXCV-HSZRJFAPSA-N
XLogP3.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid
CID 67589142
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 18386229
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 67588376) is (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is CPBOCBLKXPMXCV-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-18-7-9-19(10-8-18)11-12-20-13-15-22(16-14-20)30(28,29)25-23(24(26)27)17-21-5-3-2-4-6-21/h2-10,13-16,23,25H,17H2,1H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 419.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67588376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).