(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid

C22H26N4O5 — CID 51717794

About (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid

(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 51717794) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid
• PubChem CID: 51717794
• Molecular Formula: C22H26N4O5
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.19
• IUPAC Name: (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid
• SMILES: Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1
• InChI: InChI=1S/C22H26N4O5/c1-14-17(15(2)31-23-14)11-24-7-9-25(10-8-24)21(22(29)30)18-12-26(13-20(27)28)19-6-4-3-5-16(18)19/h3-6,12,21H,7-11,13H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: KXORMWRXCSECCD-NRFANRHFSA-N
• XLogP: 2.27
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid (CID 51717794) is (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid is Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1.

What is the InChIKey of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid?

The InChIKey is KXORMWRXCSECCD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14-17(15(2)31-23-14)11-24-7-9-25(10-8-24)21(22(29)30)18-12-26(13-20(27)28)19-6-4-3-5-16(18)19/h3-6,12,21H,7-11,13H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.

What are the key properties of (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid?

(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 51717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).