2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C22H28N6O8 — CID 18498118

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18498118) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 18498118
• Molecular Formula: C22H28N6O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H28N6O8/c23-14(7-13-9-24-11-25-13)19(32)26-15(6-12-4-2-1-3-5-12)20(33)28-17(10-29)21(34)27-16(22(35)36)8-18(30)31/h1-5,9,11,14-17,29H,6-8,10,23H2,(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
• InChIKey: SRFUCQHIFKWPIQ-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18498118) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The InChIKey is SRFUCQHIFKWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8/c23-14(7-13-9-24-11-25-13)19(32)26-15(6-12-4-2-1-3-5-12)20(33)28-17(10-29)21(34)27-16(22(35)36)8-18(30)31/h1-5,9,11,14-17,29H,6-8,10,23H2,(H,24,25)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 504.50 g/mol, XLogP of -2.47, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).