2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

C17H26N6O8 — CID 18748437

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18748437) has the molecular formula C17H26N6O8 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 18748437
• Molecular Formula: C17H26N6O8
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H26N6O8/c1-8(24)14(18)16(29)23-11(4-9-5-19-7-21-9)15(28)20-6-12(25)22-10(17(30)31)2-3-13(26)27/h5,7-8,10-11,14,24H,2-4,6,18H2,1H3,(H,19,21)(H,20,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)
• InChIKey: SYPPPTBEVUTZOC-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	-3.30
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]acetyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 18748437) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

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

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

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

The InChIKey is SYPPPTBEVUTZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O8/c1-8(24)14(18)16(29)23-11(4-9-5-19-7-21-9)15(28)20-6-12(25)22-10(17(30)31)2-3-13(26)27/h5,7-8,10-11,14,24H,2-4,6,18H2,1H3,(H,19,21)(H,20,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 442.43 g/mol, XLogP of -3.30, 13 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]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18748437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).