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

C16H31N5O7S — CID 18751308

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18751308) has the molecular formula C16H31N5O7S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18751308
• Molecular Formula: C16H31N5O7S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.19
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H31N5O7S/c1-8(23)12(18)15(26)20-10(6-22)14(25)19-9(4-2-3-5-17)13(24)21-11(7-29)16(27)28/h8-12,22-23,29H,2-7,17-18H2,1H3,(H,19,25)(H,20,26)(H,21,24)(H,27,28)
• InChIKey: XPDSHXZDQYIDEC-UHFFFAOYSA-N
• XLogP: -3.72
• TPSA: 217.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	9
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-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18751308) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NC(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-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is XPDSHXZDQYIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O7S/c1-8(23)12(18)15(26)20-10(6-22)14(25)19-9(4-2-3-5-17)13(24)21-11(7-29)16(27)28/h8-12,22-23,29H,2-7,17-18H2,1H3,(H,19,25)(H,20,26)(H,21,24)(H,27,28).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 437.52 g/mol, XLogP of -3.72, 14 rotatable bonds, 9 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-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18751308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).