3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C23H31N5O7 — CID 18234171

About 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18234171) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18234171
• Molecular Formula: C23H31N5O7
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.22
• IUPAC Name: 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
• InChI: InChI=1S/C23H31N5O7/c1-11(2)19(28-21(32)16(9-18(29)30)26-20(31)12(3)24)22(33)27-17(23(34)35)8-13-10-25-15-7-5-4-6-14(13)15/h4-7,10-12,16-17,19,25H,8-9,24H2,1-3H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: WQLOYCIWCQMRTA-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18234171) is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.

What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WQLOYCIWCQMRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-11(2)19(28-21(32)16(9-18(29)30)26-20(31)12(3)24)22(33)27-17(23(34)35)8-13-10-25-15-7-5-4-6-14(13)15/h4-7,10-12,16-17,19,25H,8-9,24H2,1-3H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35).

What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 489.53 g/mol, XLogP of -0.27, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18234171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).