2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

C21H32N4O7S2 — CID 19941500

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19941500) has the molecular formula C21H32N4O7S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19941500
• Molecular Formula: C21H32N4O7S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H32N4O7S2/c1-11(26)17(22)20(30)24-15(9-12-3-5-13(27)6-4-12)19(29)23-14(7-8-34-2)18(28)25-16(10-33)21(31)32/h3-6,11,14-17,26-27,33H,7-10,22H2,1-2H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)
• InChIKey: UFMWDBOZJASKLB-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	8
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-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 19941500) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is UFMWDBOZJASKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7S2/c1-11(26)17(22)20(30)24-15(9-12-3-5-13(27)6-4-12)19(29)23-14(7-8-34-2)18(28)25-16(10-33)21(31)32/h3-6,11,14-17,26-27,33H,7-10,22H2,1-2H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 516.64 g/mol, XLogP of -1.14, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19941500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).