3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C24H32N6O8 — CID 18500283

About 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18500283) has the molecular formula C24H32N6O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18500283
• Molecular Formula: C24H32N6O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.23
• IUPAC Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H32N6O8/c1-12(2)20(30-21(34)16(25)8-14-10-26-11-27-14)23(36)28-17(9-19(32)33)22(35)29-18(24(37)38)7-13-3-5-15(31)6-4-13/h3-6,10-12,16-18,20,31H,7-9,25H2,1-2H3,(H,26,27)(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)
• InChIKey: HDPRLBKWSQFKEL-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18500283) is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is HDPRLBKWSQFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8/c1-12(2)20(30-21(34)16(25)8-14-10-26-11-27-14)23(36)28-17(9-19(32)33)22(35)29-18(24(37)38)7-13-3-5-15(31)6-4-13/h3-6,10-12,16-18,20,31H,7-9,25H2,1-2H3,(H,26,27)(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38).

What are the key properties of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 532.55 g/mol, XLogP of -1.10, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18500283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).