2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C19H27N5O7S — CID 19950810

About 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 19950810) has the molecular formula C19H27N5O7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 19950810
• Molecular Formula: C19H27N5O7S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H27N5O7S/c1-9(16(27)24-14(8-32)19(30)31)22-18(29)13(7-15(21)26)23-17(28)12(20)6-10-2-4-11(25)5-3-10/h2-5,9,12-14,25,32H,6-8,20H2,1H3,(H2,21,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
• InChIKey: YBHXXYAYWZFJTQ-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	-2.37
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-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 19950810) is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is YBHXXYAYWZFJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O7S/c1-9(16(27)24-14(8-32)19(30)31)22-18(29)13(7-15(21)26)23-17(28)12(20)6-10-2-4-11(25)5-3-10/h2-5,9,12-14,25,32H,6-8,20H2,1H3,(H2,21,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31).

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

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 469.52 g/mol, XLogP of -2.37, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19950810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).