3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid

C22H25ClN2O5S — CID 11305821

IUPAC3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCCC1
InChIInChI=1S/C22H25ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyRXDYETAEWGWCSO-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.05
Rot. Bonds9

About 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid

3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 11305821) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid
PubChem CID11305821
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCCC1
InChIInChI=1S/C22H25ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyRXDYETAEWGWCSO-UHFFFAOYSA-N
XLogP6.05
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid (CID 11305821) is 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid is CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCCC1.
What is the InChIKey of 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is RXDYETAEWGWCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid?
3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 464.97 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[1-(2-chlorocyclohexen-1-yl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 11305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).