(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid

C21H24Cl2N2O2 — CID 25063688

IUPAC(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CN([C@@H](C)C(=O)O)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2/c1-14-13-24(15(2)21(26)27)11-12-25(14)20(16-3-7-18(22)8-4-16)17-5-9-19(23)10-6-17/h3-10,14-15,20H,11-13H2,1-2H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyFTCZTBBFXDTQRT-CABCVRRESA-N
MW407.34 g/mol
LogP4.56
Rot. Bonds5

About (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid

(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid (PubChem CID 25063688) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid
PubChem CID25063688
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CN([C@@H](C)C(=O)O)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2/c1-14-13-24(15(2)21(26)27)11-12-25(14)20(16-3-7-18(22)8-4-16)17-5-9-19(23)10-6-17/h3-10,14-15,20H,11-13H2,1-2H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyFTCZTBBFXDTQRT-CABCVRRESA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid (CID 25063688) is (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid is C[C@@H]1CN([C@@H](C)C(=O)O)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid?
The InChIKey is FTCZTBBFXDTQRT-CABCVRRESA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-14-13-24(15(2)21(26)27)11-12-25(14)20(16-3-7-18(22)8-4-16)17-5-9-19(23)10-6-17/h3-10,14-15,20H,11-13H2,1-2H3,(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid?
(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid has a molecular weight of 407.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 25063688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).