3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid

C20H26N2O4S — CID 54437381

IUPAC3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O)n(C(CS)Cc2ccccc2)c(=O)n1C1CCCC1
InChIInChI=1S/C20H26N2O4S/c23-18(24)11-10-17-19(25)22(20(26)21(17)15-8-4-5-9-15)16(13-27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25,27H,4-5,8-13H2,(H,23,24)
InChIKeyWLRJXLWSCDZWOJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.20
Rot. Bonds8

About 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid

3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid (PubChem CID 54437381) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid
PubChem CID54437381
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O)n(C(CS)Cc2ccccc2)c(=O)n1C1CCCC1
InChIInChI=1S/C20H26N2O4S/c23-18(24)11-10-17-19(25)22(20(26)21(17)15-8-4-5-9-15)16(13-27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25,27H,4-5,8-13H2,(H,23,24)
InChIKeyWLRJXLWSCDZWOJ-UHFFFAOYSA-N
XLogP3.20
TPSA84.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-cyclohexyl-4-hydroxy-5-(2-phenylethyl)imidazol-2-one
CID 90883448
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
3-cyclohexyl-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 91386998
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352
3-(1-cyclopentyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526557
4-cyclohexyl-5-oxo-6-phenylhexanoic acid
CID 141190794
3-(1-cyclohexyl-2,3-dihydroindol-7-yl)propanoic acid
CID 117118529
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
lanthanum;3-phenylpropanoic acid
CID 174887955
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid (CID 54437381) is 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid is O=C(O)CCc1c(O)n(C(CS)Cc2ccccc2)c(=O)n1C1CCCC1.
What is the InChIKey of 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid?
The InChIKey is WLRJXLWSCDZWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-18(24)11-10-17-19(25)22(20(26)21(17)15-8-4-5-9-15)16(13-27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25,27H,4-5,8-13H2,(H,23,24).
What are the key properties of 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid?
3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid has a molecular weight of 390.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyl-5-hydroxy-2-oxo-1-(1-phenyl-3-sulfanylpropan-2-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 54437381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).