(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid

C23H26Cl2N2O4 — CID 51357127

IUPAC(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O
InChIInChI=1S/C23H26Cl2N2O4/c1-15-13-26(9-10-27(15)22(28)11-17-3-5-19(24)6-4-17)14-18-12-20(25)7-8-21(18)31-16(2)23(29)30/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,29,30)/t15-,16-/m0/s1
InChIKeyFDGBGRZYIGYTBW-HOTGVXAUSA-N
MW465.38 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 51357127) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID51357127
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O
InChIInChI=1S/C23H26Cl2N2O4/c1-15-13-26(9-10-27(15)22(28)11-17-3-5-19(24)6-4-17)14-18-12-20(25)7-8-21(18)31-16(2)23(29)30/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,29,30)/t15-,16-/m0/s1
InChIKeyFDGBGRZYIGYTBW-HOTGVXAUSA-N
XLogP4.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid (CID 51357127) is (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is FDGBGRZYIGYTBW-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-15-13-26(9-10-27(15)22(28)11-17-3-5-19(24)6-4-17)14-18-12-20(25)7-8-21(18)31-16(2)23(29)30/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,29,30)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 465.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 51357127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).