2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H32N6O8 — CID 18751221

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18751221) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18751221
• Molecular Formula: C23H32N6O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C23H32N6O8/c1-11(31)19(25)22(35)29-17(10-30)21(34)27-15(6-7-18(24)32)20(33)28-16(23(36)37)8-12-9-26-14-5-3-2-4-13(12)14/h2-5,9,11,15-17,19,26,30-31H,6-8,10,25H2,1H3,(H2,24,32)(H,27,34)(H,28,33)(H,29,35)(H,36,37)
• InChIKey: SGGXZHUMLRHNMA-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 249.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18751221) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is SGGXZHUMLRHNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O8/c1-11(31)19(25)22(35)29-17(10-30)21(34)27-15(6-7-18(24)32)20(33)28-16(23(36)37)8-12-9-26-14-5-3-2-4-13(12)14/h2-5,9,11,15-17,19,26,30-31H,6-8,10,25H2,1H3,(H2,24,32)(H,27,34)(H,28,33)(H,29,35)(H,36,37).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 520.54 g/mol, XLogP of -2.78, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18751221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).