2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C24H33N5O8 — CID 19940935

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 19940935) has the molecular formula C24H33N5O8 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 19940935
• Molecular Formula: C24H33N5O8
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C24H33N5O8/c1-11(2)20(24(36)37)29-22(34)17(9-18(31)32)27-21(33)16(28-23(35)19(25)12(3)30)8-13-10-26-15-7-5-4-6-14(13)15/h4-7,10-12,16-17,19-20,26,30H,8-9,25H2,1-3H3,(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)
• InChIKey: GMXVUGXAUWHBSE-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 19940935) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

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

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is GMXVUGXAUWHBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O8/c1-11(2)20(24(36)37)29-22(34)17(9-18(31)32)27-21(33)16(28-23(35)19(25)12(3)30)8-13-10-26-15-7-5-4-6-14(13)15/h4-7,10-12,16-17,19-20,26,30H,8-9,25H2,1-3H3,(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 519.56 g/mol, XLogP of -0.91, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19940935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).