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

C21H27N7O7 — CID 19950973

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

2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 19950973) has the molecular formula C21H27N7O7 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• PubChem CID: 19950973
• Molecular Formula: C21H27N7O7
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H27N7O7/c22-14(5-11-1-3-13(29)4-2-11)19(33)27-16(7-17(23)30)21(35)28-15(6-12-8-24-10-26-12)20(34)25-9-18(31)32/h1-4,8,10,14-16,29H,5-7,9,22H2,(H2,23,30)(H,24,26)(H,25,34)(H,27,33)(H,28,35)(H,31,32)
• InChIKey: DZDXZFZGWOYSNO-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	-2.73
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]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 19950973) is 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

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

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

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

The InChIKey is DZDXZFZGWOYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O7/c22-14(5-11-1-3-13(29)4-2-11)19(33)27-16(7-17(23)30)21(35)28-15(6-12-8-24-10-26-12)20(34)25-9-18(31)32/h1-4,8,10,14-16,29H,5-7,9,22H2,(H2,23,30)(H,24,26)(H,25,34)(H,27,33)(H,28,35)(H,31,32).

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

2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 489.49 g/mol, XLogP of -2.73, 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]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 19950973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).