2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

C21H34N6O8 — CID 139351088

About 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 139351088) has the molecular formula C21H34N6O8 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
• PubChem CID: 139351088
• Molecular Formula: C21H34N6O8
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
• SMILES: CNC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C21H34N6O8/c1-10(2)16(19(32)25-13(21(34)35)5-6-15(29)30)26-20(33)17(11(3)28)27-18(31)14(22-4)7-12-8-23-9-24-12/h8-11,13-14,16-17,22,28H,5-7H2,1-4H3,(H,23,24)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
• InChIKey: FDLKOZCYYQVJKX-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 222.84 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	-2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 139351088) is 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is CNC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C)C(C)O.

What is the InChIKey of 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?

The InChIKey is FDLKOZCYYQVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O8/c1-10(2)16(19(32)25-13(21(34)35)5-6-15(29)30)26-20(33)17(11(3)28)27-18(31)14(22-4)7-12-8-23-9-24-12/h8-11,13-14,16-17,22,28H,5-7H2,1-4H3,(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-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?

2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 498.54 g/mol, XLogP of -2.02, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 139351088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).