2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C17H33N5O5S — CID 18489272

About 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18489272) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18489272
• Molecular Formula: C17H33N5O5S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H33N5O5S/c1-10(2)7-12(16(25)22-13(9-28)17(26)27)21-15(24)11(5-3-4-6-18)20-14(23)8-19/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)
• InChIKey: RGWZMELIQBDAKO-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-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18489272) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CS)C(=O)O.

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

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

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

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic 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-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18489272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).