(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate

C19H31N4O6+ — CID 7408618

About (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate

(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate (PubChem CID 7408618) has the molecular formula C19H31N4O6+ and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate
• PubChem CID: 7408618
• Molecular Formula: C19H31N4O6+
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.22
• IUPAC Name: (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]
• InChI: InChI=1S/C19H30N4O6/c1-11(24)16(19(28)29)23-18(27)15(4-2-3-9-20)22-17(26)14(21)10-12-5-7-13(25)8-6-12/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/p+1/t11-,14+,15+,16+/m1/s1
• InChIKey: SINRIKQYQJRGDQ-MEYUZBJRSA-O
• XLogP: -3.94
• TPSA: 194.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate?

The IUPAC name of (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate (CID 7408618) is (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate.

What is the SMILES notation for (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate?

The canonical SMILES for (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate is C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-].

What is the InChIKey of (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate?

The InChIKey is SINRIKQYQJRGDQ-MEYUZBJRSA-O. The full InChI is InChI=1S/C19H30N4O6/c1-11(24)16(19(28)29)23-18(27)15(4-2-3-9-20)22-17(26)14(21)10-12-5-7-13(25)8-6-12/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/p+1/t11-,14+,15+,16+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate?

(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate has a molecular weight of 411.48 g/mol, XLogP of -3.94, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 7408618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).