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

C18H24N8O7 — CID 18493996

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

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18493996) has the molecular formula C18H24N8O7 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18493996
• Molecular Formula: C18H24N8O7
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H24N8O7/c19-11(1-9-4-20-7-23-9)16(31)25-13(3-14(27)28)18(33)26-12(2-10-5-21-8-24-10)17(32)22-6-15(29)30/h4-5,7-8,11-13H,1-3,6,19H2,(H,20,23)(H,21,24)(H,22,32)(H,25,31)(H,26,33)(H,27,28)(H,29,30)
• InChIKey: AXZDEVSISLQGRG-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 245.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	-3.11
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-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18493996) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-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-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

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

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

The InChIKey is AXZDEVSISLQGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O7/c19-11(1-9-4-20-7-23-9)16(31)25-13(3-14(27)28)18(33)26-12(2-10-5-21-8-24-10)17(32)22-6-15(29)30/h4-5,7-8,11-13H,1-3,6,19H2,(H,20,23)(H,21,24)(H,22,32)(H,25,31)(H,26,33)(H,27,28)(H,29,30).

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

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 464.44 g/mol, XLogP of -3.11, 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-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18493996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).