6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C21H33N5O6S — CID 19067714

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 19067714) has the molecular formula C21H33N5O6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 19067714
• Molecular Formula: C21H33N5O6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.22
• IUPAC Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H33N5O6S/c1-12(23)18(28)26-17(11-33)20(30)25-16(10-13-5-7-14(27)8-6-13)19(29)24-15(21(31)32)4-2-3-9-22/h5-8,12,15-17,27,33H,2-4,9-11,22-23H2,1H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32)
• InChIKey: JCUIOHYESACFGX-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 19067714) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is JCUIOHYESACFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6S/c1-12(23)18(28)26-17(11-33)20(30)25-16(10-13-5-7-14(27)8-6-13)19(29)24-15(21(31)32)4-2-3-9-22/h5-8,12,15-17,27,33H,2-4,9-11,22-23H2,1H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32).

What are the key properties of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 483.59 g/mol, XLogP of -1.12, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 19067714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).