2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

C20H28N4O4 — CID 122026653

About 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122026653) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026653
• Molecular Formula: C20H28N4O4
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.21
• IUPAC Name: 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)NC(CO)Cc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C20H28N4O4/c1-2-24(11-19(26)27)16-8-14(9-16)22-20(28)23-15(12-25)7-13-10-21-18-6-4-3-5-17(13)18/h3-6,10,14-16,21,25H,2,7-9,11-12H2,1H3,(H,26,27)(H2,22,23,28)
• InChIKey: FGLASWPNIFRNJB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 117.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122026653) is 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(CO)Cc2c[nH]c3ccccc23)C1.

What is the InChIKey of 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is FGLASWPNIFRNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-24(11-19(26)27)16-8-14(9-16)22-20(28)23-15(12-25)7-13-10-21-18-6-4-3-5-17(13)18/h3-6,10,14-16,21,25H,2,7-9,11-12H2,1H3,(H,26,27)(H2,22,23,28).

What are the key properties of 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 1.31, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).