2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C23H37N5O7S — CID 19955007

About 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19955007) has the molecular formula C23H37N5O7S and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19955007
• Molecular Formula: C23H37N5O7S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C23H37N5O7S/c1-36-11-9-18(26-20(31)16(25)12-14-5-7-15(30)8-6-14)22(33)27-17(4-2-3-10-24)21(32)28-19(13-29)23(34)35/h5-8,16-19,29-30H,2-4,9-13,24-25H2,1H3,(H,26,31)(H,27,33)(H,28,32)(H,34,35)
• InChIKey: XAILSWYQGCCYJT-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	-1.32
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-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 19955007) is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is XAILSWYQGCCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O7S/c1-36-11-9-18(26-20(31)16(25)12-14-5-7-15(30)8-6-14)22(33)27-17(4-2-3-10-24)21(32)28-19(13-29)23(34)35/h5-8,16-19,29-30H,2-4,9-13,24-25H2,1H3,(H,26,31)(H,27,33)(H,28,32)(H,34,35).

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

2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 527.64 g/mol, XLogP of -1.32, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19955007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).