3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

C16H24N6O8 — CID 18491104

About 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18491104) has the molecular formula C16H24N6O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18491104
• Molecular Formula: C16H24N6O8
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.17
• IUPAC Name: 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H24N6O8/c1-7(23)13(22-11(24)4-17)15(28)20-9(3-12(25)26)14(27)21-10(16(29)30)2-8-5-18-6-19-8/h5-7,9-10,13,23H,2-4,17H2,1H3,(H,18,19)(H,20,28)(H,21,27)(H,22,24)(H,25,26)(H,29,30)
• InChIKey: XSSSMQRFQGCTLK-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (CID 18491104) is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is XSSSMQRFQGCTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O8/c1-7(23)13(22-11(24)4-17)15(28)20-9(3-12(25)26)14(27)21-10(16(29)30)2-8-5-18-6-19-8/h5-7,9-10,13,23H,2-4,17H2,1H3,(H,18,19)(H,20,28)(H,21,27)(H,22,24)(H,25,26)(H,29,30).

What are the key properties of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 428.40 g/mol, XLogP of -3.69, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18491104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).