2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H34N4O6S2 — CID 18312117

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18312117) has the molecular formula C26H34N4O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18312117
• Molecular Formula: C26H34N4O6S2
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C26H34N4O6S2/c1-38-12-11-19(27)23(32)30-22(15-37)25(34)28-20(13-16-5-3-2-4-6-16)24(33)29-21(26(35)36)14-17-7-9-18(31)10-8-17/h2-10,19-22,31,37H,11-15,27H2,1H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36)
• InChIKey: RBQDIHLFSHKEPA-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	7
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-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18312117) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCCC(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is RBQDIHLFSHKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S2/c1-38-12-11-19(27)23(32)30-22(15-37)25(34)28-20(13-16-5-3-2-4-6-16)24(33)29-21(26(35)36)14-17-7-9-18(31)10-8-17/h2-10,19-22,31,37H,11-15,27H2,1H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 562.71 g/mol, XLogP of 0.73, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18312117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).