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

C18H25N5O7S — CID 19951746

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

4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 19951746) has the molecular formula C18H25N5O7S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 19951746
• Molecular Formula: C18H25N5O7S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.15
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C18H25N5O7S/c19-11(5-9-1-3-10(24)4-2-9)16(27)23-13(8-31)17(28)21-7-15(26)22-12(18(29)30)6-14(20)25/h1-4,11-13,24,31H,5-8,19H2,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
• InChIKey: KWVRWUGDUJJGNQ-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	-2.76
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 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 19951746) is 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is KWVRWUGDUJJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7S/c19-11(5-9-1-3-10(24)4-2-9)16(27)23-13(8-31)17(28)21-7-15(26)22-12(18(29)30)6-14(20)25/h1-4,11-13,24,31H,5-8,19H2,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).

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

4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 455.49 g/mol, XLogP of -2.76, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).