2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C17H33N5O5S — CID 18306354

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 18306354) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 18306354
• Molecular Formula: C17H33N5O5S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H33N5O5S/c1-10(2)7-12(21-15(25)11(19)5-3-4-6-18)17(27)22-13(9-28)16(26)20-8-14(23)24/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,25)(H,22,27)(H,23,24)
• InChIKey: XDOYREJAIHOKDY-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 18306354) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The InChIKey is XDOYREJAIHOKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5S/c1-10(2)7-12(21-15(25)11(19)5-3-4-6-18)17(27)22-13(9-28)16(26)20-8-14(23)24/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,25)(H,22,27)(H,23,24).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 419.55 g/mol, XLogP of -1.41, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).