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

C17H33N5O6S2 — CID 18742126

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18742126) has the molecular formula C17H33N5O6S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18742126
• Molecular Formula: C17H33N5O6S2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H33N5O6S2/c1-30-7-5-12(20-14(24)10(19)8-23)16(26)21-11(4-2-3-6-18)15(25)22-13(9-29)17(27)28/h10-13,23,29H,2-9,18-19H2,1H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
• InChIKey: XSPLIQVSLPHKKR-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	8
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-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18742126) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is XSPLIQVSLPHKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6S2/c1-30-7-5-12(20-14(24)10(19)8-23)16(26)21-11(4-2-3-6-18)15(25)22-13(9-29)17(27)28/h10-13,23,29H,2-9,18-19H2,1H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 467.61 g/mol, XLogP of -2.34, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18742126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).