5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C23H33N5O9 — CID 19952063

About 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 19952063) has the molecular formula C23H33N5O9 and a molecular weight of 523.54 g/mol. Its IUPAC name is 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19952063
• Molecular Formula: C23H33N5O9
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.23
• IUPAC Name: 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H33N5O9/c1-11(2)19(23(36)37)28-22(35)16(10-17(25)30)27-21(34)15(7-8-18(31)32)26-20(33)14(24)9-12-3-5-13(29)6-4-12/h3-6,11,14-16,19,29H,7-10,24H2,1-2H3,(H2,25,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37)
• InChIKey: KZSYRXHWBFEOTP-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 19952063) is 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KZSYRXHWBFEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O9/c1-11(2)19(23(36)37)28-22(35)16(10-17(25)30)27-21(34)15(7-8-18(31)32)26-20(33)14(24)9-12-3-5-13(29)6-4-12/h3-6,11,14-16,19,29H,7-10,24H2,1-2H3,(H2,25,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37).

What are the key properties of 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 523.54 g/mol, XLogP of -1.80, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).