2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

C15H29N5O5S — CID 18305320

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 18305320) has the molecular formula C15H29N5O5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
• PubChem CID: 18305320
• Molecular Formula: C15H29N5O5S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.19
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H29N5O5S/c1-26-7-5-11(15(25)19-9-13(22)23)20-12(21)8-18-14(24)10(17)4-2-3-6-16/h10-11H,2-9,16-17H2,1H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
• InChIKey: PGPOXEMBUXRCAW-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 18305320) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCCC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

The InChIKey is PGPOXEMBUXRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5S/c1-26-7-5-11(15(25)19-9-13(22)23)20-12(21)8-18-14(24)10(17)4-2-3-6-16/h10-11H,2-9,16-17H2,1H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 391.49 g/mol, XLogP of -2.00, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18305320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).