2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C18H33N5O8S — CID 18304223

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18304223) has the molecular formula C18H33N5O8S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• PubChem CID: 18304223
• Molecular Formula: C18H33N5O8S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H33N5O8S/c1-9(24)14(17(29)21-11(18(30)31)5-6-13(25)26)23-16(28)12(8-32)22-15(27)10(20)4-2-3-7-19/h9-12,14,24,32H,2-8,19-20H2,1H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)
• InChIKey: WNSFPLXPGIGVTQ-UHFFFAOYSA-N
• XLogP: -2.84
• TPSA: 234.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	-2.84
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18304223) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The InChIKey is WNSFPLXPGIGVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8S/c1-9(24)14(17(29)21-11(18(30)31)5-6-13(25)26)23-16(28)12(8-32)22-15(27)10(20)4-2-3-7-19/h9-12,14,24,32H,2-8,19-20H2,1H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 479.56 g/mol, XLogP of -2.84, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18304223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).