4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C17H26N6O9 — CID 18498721

About 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 18498721) has the molecular formula C17H26N6O9 and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18498721
• Molecular Formula: C17H26N6O9
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H26N6O9/c18-9(3-8-4-19-7-20-8)14(28)22-11(5-24)16(30)21-10(1-2-13(26)27)15(29)23-12(6-25)17(31)32/h4,7,9-12,24-25H,1-3,5-6,18H2,(H,19,20)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
• InChIKey: WXEGIYWJSCHRRU-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 257.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 18498721) is 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The InChIKey is WXEGIYWJSCHRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O9/c18-9(3-8-4-19-7-20-8)14(28)22-11(5-24)16(30)21-10(1-2-13(26)27)15(29)23-12(6-25)17(31)32/h4,7,9-12,24-25H,1-3,5-6,18H2,(H,19,20)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32).

What are the key properties of 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 458.43 g/mol, XLogP of -4.33, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18498721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).