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

C17H21N5O5 — CID 18231599

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

4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18231599) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18231599
• Molecular Formula: C17H21N5O5
• Molecular Weight: 375.39 g/mol
• Exact Mass: 375.15
• IUPAC Name: 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C17H21N5O5/c18-11(5-9-7-20-12-4-2-1-3-10(9)12)16(25)21-8-15(24)22-13(17(26)27)6-14(19)23/h1-4,7,11,13,20H,5-6,8,18H2,(H2,19,23)(H,21,25)(H,22,24)(H,26,27)
• InChIKey: FNOQJVHFVLVMOS-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 180.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.39
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18231599) is 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is FNOQJVHFVLVMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c18-11(5-9-7-20-12-4-2-1-3-10(9)12)16(25)21-8-15(24)22-13(17(26)27)6-14(19)23/h1-4,7,11,13,20H,5-6,8,18H2,(H2,19,23)(H,21,25)(H,22,24)(H,26,27).

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

4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 375.39 g/mol, XLogP of -1.40, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18231599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).