6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C19H35N5O7S — CID 22700263

About 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 22700263) has the molecular formula C19H35N5O7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 22700263
• Molecular Formula: C19H35N5O7S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H35N5O7S/c1-10(2)15(24-16(27)11(21)6-7-14(25)26)18(29)23-13(9-32)17(28)22-12(19(30)31)5-3-4-8-20/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31)
• InChIKey: BUXDLGNSADGBQX-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	-1.57
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 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 22700263) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is BUXDLGNSADGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7S/c1-10(2)15(24-16(27)11(21)6-7-14(25)26)18(29)23-13(9-32)17(28)22-12(19(30)31)5-3-4-8-20/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 477.58 g/mol, XLogP of -1.57, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22700263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).