methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate

C29H52N2O9 — CID 163092515

About methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate (PubChem CID 163092515) has the molecular formula C29H52N2O9 and a molecular weight of 572.74 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate
• PubChem CID: 163092515
• Molecular Formula: C29H52N2O9
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.37
• IUPAC Name: methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate
• SMILES: CCCCCC/C=C\C[C@H](CC(=O)N[C@@H](CO)C(=O)OC)OC(=O)[C@H](CO)NC(=O)C[C@@H](O)CCCCCCC
• InChI: InChI=1S/C29H52N2O9/c1-4-6-8-10-11-13-15-17-23(19-27(36)30-24(20-32)28(37)39-3)40-29(38)25(21-33)31-26(35)18-22(34)16-14-12-9-7-5-2/h13,15,22-25,32-34H,4-12,14,16-21H2,1-3H3,(H,30,36)(H,31,35)/b15-13-/t22-,23+,24-,25-/m0/s1
• InChIKey: HBWLJUYGOVHYKD-GWENHUIKSA-N
• XLogP: 2.44
• TPSA: 171.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate (CID 163092515) is methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate is CCCCCC/C=C\C[C@H](CC(=O)N[C@@H](CO)C(=O)OC)OC(=O)[C@H](CO)NC(=O)C[C@@H](O)CCCCCCC.

What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate?

The InChIKey is HBWLJUYGOVHYKD-GWENHUIKSA-N. The full InChI is InChI=1S/C29H52N2O9/c1-4-6-8-10-11-13-15-17-23(19-27(36)30-24(20-32)28(37)39-3)40-29(38)25(21-33)31-26(35)18-22(34)16-14-12-9-7-5-2/h13,15,22-25,32-34H,4-12,14,16-21H2,1-3H3,(H,30,36)(H,31,35)/b15-13-/t22-,23+,24-,25-/m0/s1.

What are the key properties of methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate?

methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate has a molecular weight of 572.74 g/mol, XLogP of 2.44, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate is sourced from PubChem (CID 163092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).