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

C18H26N4O7S — CID 18261824

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18261824) has the molecular formula C18H26N4O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18261824
• Molecular Formula: C18H26N4O7S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H26N4O7S/c1-9(23)15(18(28)29)22-14(25)7-20-17(27)13(21-16(26)12(19)8-30)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,15,23-24,30H,6-8,19H2,1H3,(H,20,27)(H,21,26)(H,22,25)(H,28,29)
• InChIKey: XUVMTDZIPOCQCH-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	-2.26
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-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 18261824) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is XUVMTDZIPOCQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S/c1-9(23)15(18(28)29)22-14(25)7-20-17(27)13(21-16(26)12(19)8-30)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,15,23-24,30H,6-8,19H2,1H3,(H,20,27)(H,21,26)(H,22,25)(H,28,29).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 442.49 g/mol, XLogP of -2.26, 11 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-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18261824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).