2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid

C24H26N2O2S — CID 68926755

IUPAC2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2ccccc2)c2cccc(-c3cccs3)c2)CCN1CC(=O)O
InChIInChI=1S/C24H26N2O2S/c1-18-16-26(13-12-25(18)17-23(27)28)24(19-7-3-2-4-8-19)21-10-5-9-20(15-21)22-11-6-14-29-22/h2-11,14-15,18,24H,12-13,16-17H2,1H3,(H,27,28)/t18-,24?/m1/s1
InChIKeyLAKPWFQFXOTPTB-QFADGXAASA-N
MW406.55 g/mol
LogP4.60
Rot. Bonds6

About 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid

2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 68926755) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID68926755
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2ccccc2)c2cccc(-c3cccs3)c2)CCN1CC(=O)O
InChIInChI=1S/C24H26N2O2S/c1-18-16-26(13-12-25(18)17-23(27)28)24(19-7-3-2-4-8-19)21-10-5-9-20(15-21)22-11-6-14-29-22/h2-11,14-15,18,24H,12-13,16-17H2,1H3,(H,27,28)/t18-,24?/m1/s1
InChIKeyLAKPWFQFXOTPTB-QFADGXAASA-N
XLogP4.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid (CID 68926755) is 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(C(c2ccccc2)c2cccc(-c3cccs3)c2)CCN1CC(=O)O.
What is the InChIKey of 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is LAKPWFQFXOTPTB-QFADGXAASA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-16-26(13-12-25(18)17-23(27)28)24(19-7-3-2-4-8-19)21-10-5-9-20(15-21)22-11-6-14-29-22/h2-11,14-15,18,24H,12-13,16-17H2,1H3,(H,27,28)/t18-,24?/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid?
2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 406.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[(R)-phenyl-(3-thiophen-2-ylphenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 68926755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).