(2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid

C24H35NO11 — CID 98139417

About (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid

(2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid (PubChem CID 98139417) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid
• PubChem CID: 98139417
• Molecular Formula: C24H35NO11
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C24H35NO11/c1-12-4-5-15-13(2)21(33-22-24(15)14(12)10-11-23(3,34-22)35-36-24)32-19(29)9-7-17(26)25-16(20(30)31)6-8-18(27)28/h12-16,21-22H,4-11H2,1-3H3,(H,25,26)(H,27,28)(H,30,31)/t12-,13-,14+,15+,16+,21-,22-,23+,24-/m1/s1
• InChIKey: KBMWSQFYOSGIPO-WDRPUIATSA-N
• XLogP: 1.95
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid (CID 98139417) is (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid is C[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid?

The InChIKey is KBMWSQFYOSGIPO-WDRPUIATSA-N. The full InChI is InChI=1S/C24H35NO11/c1-12-4-5-15-13(2)21(33-22-24(15)14(12)10-11-23(3,34-22)35-36-24)32-19(29)9-7-17(26)25-16(20(30)31)6-8-18(27)28/h12-16,21-22H,4-11H2,1-3H3,(H,25,26)(H,27,28)(H,30,31)/t12-,13-,14+,15+,16+,21-,22-,23+,24-/m1/s1.

What are the key properties of (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid?

(2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid has a molecular weight of 513.54 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 98139417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).