2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C16H30N6O6S — CID 18258914

About 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18258914) has the molecular formula C16H30N6O6S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18258914
• Molecular Formula: C16H30N6O6S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C16H30N6O6S/c1-8(16(27)28)20-15(26)11(6-12(19)23)22-14(25)10(4-2-3-5-17)21-13(24)9(18)7-29/h8-11,29H,2-7,17-18H2,1H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: LNSUIRMIRUHQBG-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18258914) is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O.

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

The InChIKey is LNSUIRMIRUHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O6S/c1-8(16(27)28)20-15(26)11(6-12(19)23)22-14(25)10(4-2-3-5-17)21-13(24)9(18)7-29/h8-11,29H,2-7,17-18H2,1H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28).

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

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 434.52 g/mol, XLogP of -3.19, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18258914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).