2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

C21H28N6O6S2 — CID 18499890

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18499890) has the molecular formula C21H28N6O6S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18499890
• Molecular Formula: C21H28N6O6S2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H28N6O6S2/c22-14(6-12-7-23-10-24-12)18(29)25-15(5-11-1-3-13(28)4-2-11)19(30)26-16(8-34)20(31)27-17(9-35)21(32)33/h1-4,7,10,14-17,28,34-35H,5-6,8-9,22H2,(H,23,24)(H,25,29)(H,26,30)(H,27,31)(H,32,33)
• InChIKey: YXJOFERSPHHPAN-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 199.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	-1.37
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 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18499890) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is YXJOFERSPHHPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S2/c22-14(6-12-7-23-10-24-12)18(29)25-15(5-11-1-3-13(28)4-2-11)19(30)26-16(8-34)20(31)27-17(9-35)21(32)33/h1-4,7,10,14-17,28,34-35H,5-6,8-9,22H2,(H,23,24)(H,25,29)(H,26,30)(H,27,31)(H,32,33).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 524.63 g/mol, XLogP of -1.37, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18499890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).