2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C22H29N7O7 — CID 19950814

About 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19950814) has the molecular formula C22H29N7O7 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 19950814
• Molecular Formula: C22H29N7O7
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H29N7O7/c1-11(19(32)29-17(22(35)36)7-13-9-25-10-26-13)27-21(34)16(8-18(24)31)28-20(33)15(23)6-12-2-4-14(30)5-3-12/h2-5,9-11,15-17,30H,6-8,23H2,1H3,(H2,24,31)(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,35,36)
• InChIKey: IRFUIUABKDKIGY-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19950814) is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is IRFUIUABKDKIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O7/c1-11(19(32)29-17(22(35)36)7-13-9-25-10-26-13)27-21(34)16(8-18(24)31)28-20(33)15(23)6-12-2-4-14(30)5-3-12/h2-5,9-11,15-17,30H,6-8,23H2,1H3,(H2,24,31)(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,35,36).

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

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 503.52 g/mol, XLogP of -2.34, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19950814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).