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

C24H39N5O7S — CID 19954705

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19954705) has the molecular formula C24H39N5O7S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19954705
• Molecular Formula: C24H39N5O7S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
• InChI: InChI=1S/C24H39N5O7S/c1-14(30)20(23(34)28-19(24(35)36)10-12-37-2)29-22(33)18(5-3-4-11-25)27-21(32)17(26)13-15-6-8-16(31)9-7-15/h6-9,14,17-20,30-31H,3-5,10-13,25-26H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,35,36)
• InChIKey: WSJDYJPGROORGD-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19954705) is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is WSJDYJPGROORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O7S/c1-14(30)20(23(34)28-19(24(35)36)10-12-37-2)29-22(33)18(5-3-4-11-25)27-21(32)17(26)13-15-6-8-16(31)9-7-15/h6-9,14,17-20,30-31H,3-5,10-13,25-26H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,35,36).

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 541.67 g/mol, XLogP of -0.94, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19954705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).