3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid

C20H22ClNO3S — CID 124564163

IUPAC3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCO[C@H](c2ccc(SCc3ccccc3Cl)cc2)C1
InChIInChI=1S/C20H22ClNO3S/c21-18-4-2-1-3-16(18)14-26-17-7-5-15(6-8-17)19-13-22(11-12-25-19)10-9-20(23)24/h1-8,19H,9-14H2,(H,23,24)/t19-/m0/s1
InChIKeyVXPAVQNPMAASIW-IBGZPJMESA-N
MW391.92 g/mol
LogP4.48
Rot. Bonds7

About 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid

3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 124564163) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
PubChem CID124564163
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCO[C@H](c2ccc(SCc3ccccc3Cl)cc2)C1
InChIInChI=1S/C20H22ClNO3S/c21-18-4-2-1-3-16(18)14-26-17-7-5-15(6-8-17)19-13-22(11-12-25-19)10-9-20(23)24/h1-8,19H,9-14H2,(H,23,24)/t19-/m0/s1
InChIKeyVXPAVQNPMAASIW-IBGZPJMESA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid (CID 124564163) is 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid is O=C(O)CCN1CCO[C@H](c2ccc(SCc3ccccc3Cl)cc2)C1.
What is the InChIKey of 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is VXPAVQNPMAASIW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClNO3S/c21-18-4-2-1-3-16(18)14-26-17-7-5-15(6-8-17)19-13-22(11-12-25-19)10-9-20(23)24/h1-8,19H,9-14H2,(H,23,24)/t19-/m0/s1.
What are the key properties of 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid?
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 391.92 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 124564163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).