3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid

C18H26N2O3S — CID 144999392

IUPAC3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid
SMILESCN1CCN(C(C)(C)C(=O)c2ccc(SCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-18(2,20-11-9-19(3)10-12-20)17(23)14-4-6-15(7-5-14)24-13-8-16(21)22/h4-7H,8-13H2,1-3H3,(H,21,22)
InChIKeyZCYONHZICAMULR-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.46
Rot. Bonds7

About 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid

3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid (PubChem CID 144999392) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid
PubChem CID144999392
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid
SMILESCN1CCN(C(C)(C)C(=O)c2ccc(SCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-18(2,20-11-9-19(3)10-12-20)17(23)14-4-6-15(7-5-14)24-13-8-16(21)22/h4-7H,8-13H2,1-3H3,(H,21,22)
InChIKeyZCYONHZICAMULR-UHFFFAOYSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid (CID 144999392) is 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid is CN1CCN(C(C)(C)C(=O)c2ccc(SCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is ZCYONHZICAMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,20-11-9-19(3)10-12-20)17(23)14-4-6-15(7-5-14)24-13-8-16(21)22/h4-7H,8-13H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid?
3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 350.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 144999392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).