2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C18H35N5O6S — CID 18304093

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18304093) has the molecular formula C18H35N5O6S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18304093
• Molecular Formula: C18H35N5O6S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H35N5O6S/c1-3-10(2)14(17(27)21-12(8-24)18(28)29)23-16(26)13(9-30)22-15(25)11(20)6-4-5-7-19/h10-14,24,30H,3-9,19-20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: PCQVIFWCCQTTQT-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	-2.05
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18304093) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is PCQVIFWCCQTTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6S/c1-3-10(2)14(17(27)21-12(8-24)18(28)29)23-16(26)13(9-30)22-15(25)11(20)6-4-5-7-19/h10-14,24,30H,3-9,19-20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 449.57 g/mol, XLogP of -2.05, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18304093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).