2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C21H23NO4S — CID 119240738

IUPAC2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C21H23NO4S/c23-19(24)15-27-14-16-5-4-8-18(13-16)22-20(25)21(9-11-26-12-10-21)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H,22,25)(H,23,24)
InChIKeyUPSHWFHAZJBVNT-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.69
Rot. Bonds7

About 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240738) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240738
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C21H23NO4S/c23-19(24)15-27-14-16-5-4-8-18(13-16)22-20(25)21(9-11-26-12-10-21)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H,22,25)(H,23,24)
InChIKeyUPSHWFHAZJBVNT-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[3-[(1-phenylcyclopentanecarbonyl)amino]phenyl]acetic acid
CID 119352047
1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-phenyloxane-4-carboxamide
CID 56508324
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 95933084
N-[3-(tert-butylsulfamoyl)phenyl]-4-phenyloxane-4-carboxamide
CID 39932989
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241261
N-(1H-indol-5-yl)-4-phenyloxane-4-carboxamide
CID 56763708

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240738) is 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1.
What is the InChIKey of 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is UPSHWFHAZJBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-19(24)15-27-14-16-5-4-8-18(13-16)22-20(25)21(9-11-26-12-10-21)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H,22,25)(H,23,24).
What are the key properties of 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 385.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).