2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

C22H30N6O8 — CID 19953518

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19953518) has the molecular formula C22H30N6O8 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19953518
• Molecular Formula: C22H30N6O8
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C22H30N6O8/c1-11(30)18(21(34)27-17(9-29)22(35)36)28-20(33)16(7-13-8-24-10-25-13)26-19(32)15(23)6-12-2-4-14(31)5-3-12/h2-5,8,10-11,15-18,29-31H,6-7,9,23H2,1H3,(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,35,36)
• InChIKey: RKDMZXVEHRGPBG-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 239.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 19953518) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RKDMZXVEHRGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O8/c1-11(30)18(21(34)27-17(9-29)22(35)36)28-20(33)16(7-13-8-24-10-25-13)26-19(32)15(23)6-12-2-4-14(31)5-3-12/h2-5,8,10-11,15-18,29-31H,6-7,9,23H2,1H3,(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,35,36).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 506.52 g/mol, XLogP of -2.86, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19953518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).