2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid

C23H38N2O12 — CID 163617141

About 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid

2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid (PubChem CID 163617141) has the molecular formula C23H38N2O12 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid
• PubChem CID: 163617141
• Molecular Formula: C23H38N2O12
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid
• SMILES: CC(OC(=O)C(C)OC(=O)NCCCCCCNC(=O)OC(C)(C)C(C)C(=O)OC(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C23H38N2O12/c1-13(19(30)34-14(2)17(26)27)23(5,6)37-22(33)25-12-10-8-7-9-11-24-21(32)36-16(4)20(31)35-15(3)18(28)29/h13-16H,7-12H2,1-6H3,(H,24,32)(H,25,33)(H,26,27)(H,28,29)
• InChIKey: HKYLDSHGEGUYRN-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid?

The IUPAC name of 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid (CID 163617141) is 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid.

What is the SMILES notation for 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid?

The canonical SMILES for 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid is CC(OC(=O)C(C)OC(=O)NCCCCCCNC(=O)OC(C)(C)C(C)C(=O)OC(C)C(=O)O)C(=O)O.

What is the InChIKey of 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid?

The InChIKey is HKYLDSHGEGUYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O12/c1-13(19(30)34-14(2)17(26)27)23(5,6)37-22(33)25-12-10-8-7-9-11-24-21(32)36-16(4)20(31)35-15(3)18(28)29/h13-16H,7-12H2,1-6H3,(H,24,32)(H,25,33)(H,26,27)(H,28,29).

What are the key properties of 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid?

2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid has a molecular weight of 534.56 g/mol, XLogP of 1.84, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid is sourced from PubChem (CID 163617141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).