2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid

C27H30N2O2 — CID 68997427

IUPAC2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(-c2ccc(C(c3ccccc3)N3CCN(CC(=O)O)[C@H](C)C3)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20-8-10-22(11-9-20)23-12-14-25(15-13-23)27(24-6-4-3-5-7-24)29-17-16-28(19-26(30)31)21(2)18-29/h3-15,21,27H,16-19H2,1-2H3,(H,30,31)/t21-,27?/m1/s1
InChIKeyVXDAONDJTCAHAW-XJQHNOHDSA-N
MW414.55 g/mol
LogP4.84
Rot. Bonds6

About 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid

2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid (PubChem CID 68997427) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid
PubChem CID68997427
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(-c2ccc(C(c3ccccc3)N3CCN(CC(=O)O)[C@H](C)C3)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20-8-10-22(11-9-20)23-12-14-25(15-13-23)27(24-6-4-3-5-7-24)29-17-16-28(19-26(30)31)21(2)18-29/h3-15,21,27H,16-19H2,1-2H3,(H,30,31)/t21-,27?/m1/s1
InChIKeyVXDAONDJTCAHAW-XJQHNOHDSA-N
XLogP4.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid (CID 68997427) is 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid is Cc1ccc(-c2ccc(C(c3ccccc3)N3CCN(CC(=O)O)[C@H](C)C3)cc2)cc1.
What is the InChIKey of 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid?
The InChIKey is VXDAONDJTCAHAW-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20-8-10-22(11-9-20)23-12-14-25(15-13-23)27(24-6-4-3-5-7-24)29-17-16-28(19-26(30)31)21(2)18-29/h3-15,21,27H,16-19H2,1-2H3,(H,30,31)/t21-,27?/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid?
2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid has a molecular weight of 414.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 68997427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).