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

C21H34N6O8 — CID 18748401

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18748401) has the molecular formula C21H34N6O8 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18748401
• Molecular Formula: C21H34N6O8
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C21H34N6O8/c1-4-10(2)17(21(34)35)27-18(31)13(5-6-15(29)30)25-19(32)14(7-12-8-23-9-24-12)26-20(33)16(22)11(3)28/h8-11,13-14,16-17,28H,4-7,22H2,1-3H3,(H,23,24)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
• InChIKey: PGTJBNSOPATZQF-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-1.89
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-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18748401) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)O.

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

The InChIKey is PGTJBNSOPATZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O8/c1-4-10(2)17(21(34)35)27-18(31)13(5-6-15(29)30)25-19(32)14(7-12-8-23-9-24-12)26-20(33)16(22)11(3)28/h8-11,13-14,16-17,28H,4-7,22H2,1-3H3,(H,23,24)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 498.54 g/mol, XLogP of -1.89, 15 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-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18748401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).