6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C16H30N6O7S — CID 22658152

About 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 22658152) has the molecular formula C16H30N6O7S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 22658152
• Molecular Formula: C16H30N6O7S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.19
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H30N6O7S/c17-4-2-1-3-9(16(28)29)20-15(27)11(7-30)22-14(26)10(6-23)21-13(25)8(18)5-12(19)24/h8-11,23,30H,1-7,17-18H2,(H2,19,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29)
• InChIKey: AJFNQKAPRZVAKL-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 239.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	-4.22
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 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 22658152) is 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is AJFNQKAPRZVAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O7S/c17-4-2-1-3-9(16(28)29)20-15(27)11(7-30)22-14(26)10(6-23)21-13(25)8(18)5-12(19)24/h8-11,23,30H,1-7,17-18H2,(H2,19,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29).

What are the key properties of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 450.52 g/mol, XLogP of -4.22, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22658152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).