3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C17H24N6O9 — CID 18493889

About 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18493889) has the molecular formula C17H24N6O9 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18493889
• Molecular Formula: C17H24N6O9
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H24N6O9/c1-7(17(31)32)21-15(29)10(3-12(24)25)23-16(30)11(4-13(26)27)22-14(28)9(18)2-8-5-19-6-20-8/h5-7,9-11H,2-4,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: PHDWTGYIFSUQMU-UHFFFAOYSA-N
• XLogP: -3.21
• TPSA: 253.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18493889) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PHDWTGYIFSUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O9/c1-7(17(31)32)21-15(29)10(3-12(24)25)23-16(30)11(4-13(26)27)22-14(28)9(18)2-8-5-19-6-20-8/h5-7,9-11H,2-4,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32).

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

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 456.41 g/mol, XLogP of -3.21, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18493889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).