2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C19H25N5O6 — CID 18239483

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18239483) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18239483
• Molecular Formula: C19H25N5O6
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.18
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H25N5O6/c1-10(20)17(27)24-14(6-11-7-21-13-5-3-2-4-12(11)13)18(28)22-8-16(26)23-15(9-25)19(29)30/h2-5,7,10,14-15,21,25H,6,8-9,20H2,1H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
• InChIKey: ZUJIJURRTZAETH-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18239483) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is ZUJIJURRTZAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6/c1-10(20)17(27)24-14(6-11-7-21-13-5-3-2-4-12(11)13)18(28)22-8-16(26)23-15(9-25)19(29)30/h2-5,7,10,14-15,21,25H,6,8-9,20H2,1H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 419.44 g/mol, XLogP of -1.78, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18239483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).