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

C21H39N5O7S — CID 22697774

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 22697774) has the molecular formula C21H39N5O7S and a molecular weight of 505.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 22697774
• Molecular Formula: C21H39N5O7S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.26
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C21H39N5O7S/c1-12(2)17(20(31)25-15(21(32)33)6-4-5-10-22)26-19(30)14(9-11-34-3)24-18(29)13(23)7-8-16(27)28/h12-15,17H,4-11,22-23H2,1-3H3,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: GDGZIFKBRVEEMK-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 22697774) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is GDGZIFKBRVEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O7S/c1-12(2)17(20(31)25-15(21(32)33)6-4-5-10-22)26-19(30)14(9-11-34-3)24-18(29)13(23)7-8-16(27)28/h12-15,17H,4-11,22-23H2,1-3H3,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33).

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 505.64 g/mol, XLogP of -0.74, 18 rotatable bonds, 7 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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22697774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).