(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid

C22H27NO4S — CID 69423292

IUPAC(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
SMILESCCCc1ccc(-c2nc(CCOCC#CCS[C@@H](C)C(=O)O)c(C)o2)cc1
InChIInChI=1S/C22H27NO4S/c1-4-7-18-8-10-19(11-9-18)21-23-20(16(2)27-21)12-14-26-13-5-6-15-28-17(3)22(24)25/h8-11,17H,4,7,12-15H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyRKTRIKOQLCPQFQ-KRWDZBQOSA-N
MW401.53 g/mol
LogP4.37
Rot. Bonds10

About (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid

(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid (PubChem CID 69423292) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
PubChem CID69423292
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
SMILESCCCc1ccc(-c2nc(CCOCC#CCS[C@@H](C)C(=O)O)c(C)o2)cc1
InChIInChI=1S/C22H27NO4S/c1-4-7-18-8-10-19(11-9-18)21-23-20(16(2)27-21)12-14-26-13-5-6-15-28-17(3)22(24)25/h8-11,17H,4,7,12-15H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyRKTRIKOQLCPQFQ-KRWDZBQOSA-N
XLogP4.37
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 173222633
2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol
CID 91138748
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
CID 74438331
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
dipropan-2-yl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 22013863
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid (CID 69423292) is (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid is CCCc1ccc(-c2nc(CCOCC#CCS[C@@H](C)C(=O)O)c(C)o2)cc1.
What is the InChIKey of (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The InChIKey is RKTRIKOQLCPQFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-7-18-8-10-19(11-9-18)21-23-20(16(2)27-21)12-14-26-13-5-6-15-28-17(3)22(24)25/h8-11,17H,4,7,12-15H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid has a molecular weight of 401.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid is sourced from PubChem (CID 69423292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).