3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

C19H23N5O7 — CID 18487594

About 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18487594) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18487594
• Molecular Formula: C19H23N5O7
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.16
• IUPAC Name: 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C19H23N5O7/c20-7-15(25)22-9-16(26)23-13(6-17(27)28)18(29)24-14(19(30)31)5-10-8-21-12-4-2-1-3-11(10)12/h1-4,8,13-14,21H,5-7,9,20H2,(H,22,25)(H,23,26)(H,24,29)(H,27,28)(H,30,31)
• InChIKey: CJDXDJUVJSVQCK-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 18487594) is 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is CJDXDJUVJSVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O7/c20-7-15(25)22-9-16(26)23-13(6-17(27)28)18(29)24-14(19(30)31)5-10-8-21-12-4-2-1-3-11(10)12/h1-4,8,13-14,21H,5-7,9,20H2,(H,22,25)(H,23,26)(H,24,29)(H,27,28)(H,30,31).

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

3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 433.42 g/mol, XLogP of -1.69, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).