2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

C17H33N5O6S — CID 19998219

About 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 19998219) has the molecular formula C17H33N5O6S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• PubChem CID: 19998219
• Molecular Formula: C17H33N5O6S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.22
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C17H33N5O6S/c1-10(17(27)28)20-16(26)13(9-23)22-15(25)12(5-3-4-7-18)21-14(24)11(19)6-8-29-2/h10-13,23H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: HPYDOURMAKVPAG-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 19998219) is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The InChIKey is HPYDOURMAKVPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6S/c1-10(17(27)28)20-16(26)13(9-23)22-15(25)12(5-3-4-7-18)21-14(24)11(19)6-8-29-2/h10-13,23H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 435.55 g/mol, XLogP of -2.25, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 19998219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).