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

C25H41N5O6S — CID 19954765

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19954765) has the molecular formula C25H41N5O6S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19954765
• Molecular Formula: C25H41N5O6S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.28
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C25H41N5O6S/c1-15(2)21(24(34)29-20(25(35)36)11-13-37-3)30-23(33)19(6-4-5-12-26)28-22(32)18(27)14-16-7-9-17(31)10-8-16/h7-10,15,18-21,31H,4-6,11-14,26-27H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: QXESMVMQXIKTNT-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	0.34
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-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19954765) is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]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-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

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

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

The InChIKey is QXESMVMQXIKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O6S/c1-15(2)21(24(34)29-20(25(35)36)11-13-37-3)30-23(33)19(6-4-5-12-26)28-22(32)18(27)14-16-7-9-17(31)10-8-16/h7-10,15,18-21,31H,4-6,11-14,26-27H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36).

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.70 g/mol, XLogP of 0.34, 17 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-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).