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

C22H28N6O8S — CID 18499870

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

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 18499870) has the molecular formula C22H28N6O8S and a molecular weight of 536.57 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18499870
• Molecular Formula: C22H28N6O8S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H28N6O8S/c23-14(6-12-8-24-10-25-12)19(32)26-15(5-11-1-3-13(29)4-2-11)20(33)27-16(7-18(30)31)21(34)28-17(9-37)22(35)36/h1-4,8,10,14-17,29,37H,5-7,9,23H2,(H,24,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: UYXLXEFJOJFZPF-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 236.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 18499870) is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

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

The InChIKey is UYXLXEFJOJFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8S/c23-14(6-12-8-24-10-25-12)19(32)26-15(5-11-1-3-13(29)4-2-11)20(33)27-16(7-18(30)31)21(34)28-17(9-37)22(35)36/h1-4,8,10,14-17,29,37H,5-7,9,23H2,(H,24,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36).

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

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 536.57 g/mol, XLogP of -1.83, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).