2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

C21H32N4O6S2 — CID 19951693

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 19951693) has the molecular formula C21H32N4O6S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19951693
• Molecular Formula: C21H32N4O6S2
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H32N4O6S2/c1-3-11(2)17(21(30)31)25-20(29)16(10-33)24-19(28)15(9-32)23-18(27)14(22)8-12-4-6-13(26)7-5-12/h4-7,11,14-17,26,32-33H,3,8-10,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
• InChIKey: RSIYQBUVOOTDFW-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (CID 19951693) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is RSIYQBUVOOTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6S2/c1-3-11(2)17(21(30)31)25-20(29)16(10-33)24-19(28)15(9-32)23-18(27)14(22)8-12-4-6-13(26)7-5-12/h4-7,11,14-17,26,32-33H,3,8-10,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 500.64 g/mol, XLogP of -0.29, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19951693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).