2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C22H35N5O6S — CID 18489431

About 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18489431) has the molecular formula C22H35N5O6S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18489431
• Molecular Formula: C22H35N5O6S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C22H35N5O6S/c1-34-11-9-17(22(32)33)26-21(31)18(12-14-5-7-15(28)8-6-14)27-20(30)16(4-2-3-10-23)25-19(29)13-24/h5-8,16-18,28H,2-4,9-13,23-24H2,1H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33)
• InChIKey: ZPCSXTQHQZUNLE-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	-0.69
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 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18489431) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ZPCSXTQHQZUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6S/c1-34-11-9-17(22(32)33)26-21(31)18(12-14-5-7-15(28)8-6-14)27-20(30)16(4-2-3-10-23)25-19(29)13-24/h5-8,16-18,28H,2-4,9-13,23-24H2,1H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33).

What are the key properties of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 497.62 g/mol, XLogP of -0.69, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18489431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).