5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C17H31N5O8S — CID 18308350

About 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18308350) has the molecular formula C17H31N5O8S and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18308350
• Molecular Formula: C17H31N5O8S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.19
• IUPAC Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H31N5O8S/c18-6-2-1-3-9(19)14(26)21-11(7-23)16(28)20-10(4-5-13(24)25)15(27)22-12(8-31)17(29)30/h9-12,23,31H,1-8,18-19H2,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)
• InChIKey: OQSKOQVWVINNGN-UHFFFAOYSA-N
• XLogP: -3.23
• TPSA: 234.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 18308350) is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is OQSKOQVWVINNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8S/c18-6-2-1-3-9(19)14(26)21-11(7-23)16(28)20-10(4-5-13(24)25)15(27)22-12(8-31)17(29)30/h9-12,23,31H,1-8,18-19H2,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30).

What are the key properties of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 465.53 g/mol, XLogP of -3.23, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).