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

C17H32N6O7S — CID 18258930

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

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18258930) has the molecular formula C17H32N6O7S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18258930
• Molecular Formula: C17H32N6O7S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H32N6O7S/c1-8(24)13(17(29)30)23-16(28)11(6-12(20)25)22-15(27)10(4-2-3-5-18)21-14(26)9(19)7-31/h8-11,13,24,31H,2-7,18-19H2,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)(H,29,30)
• InChIKey: MBTNEPFTUPCWEY-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 239.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	-3.83
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-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (CID 18258930) is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(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]-3-hydroxybutanoic acid?

The InChIKey is MBTNEPFTUPCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O7S/c1-8(24)13(17(29)30)23-16(28)11(6-12(20)25)22-15(27)10(4-2-3-5-18)21-14(26)9(19)7-31/h8-11,13,24,31H,2-7,18-19H2,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)(H,29,30).

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

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 464.55 g/mol, XLogP of -3.83, 15 rotatable bonds, 9 hydrogen bond donors, and 9 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]-3-hydroxybutanoic acid is sourced from PubChem (CID 18258930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).