4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid

C144H236N8O53 — CID 161192564

About 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid

4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid (PubChem CID 161192564) has the molecular formula C144H236N8O53 and a molecular weight of 2927.47 g/mol. Its IUPAC name is 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid
• PubChem CID: 161192564
• Molecular Formula: C144H236N8O53
• Molecular Weight: 2927.47 g/mol
• Exact Mass: 2925.60
• IUPAC Name: 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid
• SMILES: CCC(C)(C)C(=O)NCCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)c1nccnc1C(=O)O.CCC(C)(C)C(=O)Nc1ccccc1CCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCCOC(=O)CCCCC(=O)O.CCC(C)C(=O)NCCOC(=O)CCC(=O)O.CCC(C)C(=O)OCCOC(=O)CCC(=O)O.CCCC(CC(=O)OCCOC(=O)C(C)(C)CC)C(=O)O.CCCCCCCCCCC(C(=O)O)C(=O)OCC(O)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C22H32N2O4.C22H40O7.C17H26O10.C16H28N2O4.C16H28O6.C15H26O6.C14H19N3O5.C11H19NO5.C11H18O6/c1-4-22(2,3)21(28)24-18-12-8-5-9-15(18)13-14-23-19(25)16-10-6-7-11-17(16)20(26)27;1-5-7-8-9-10-11-12-13-14-18(19(24)25)20(26)28-15-17(23)16-29-21(27)22(3,4)6-2;1-4-17(2,3)16(24)26-10-11(27-15(23)8-6-13(20)21)9-25-14(22)7-5-12(18)19;1-4-16(2,3)15(22)18-10-9-17-13(19)11-7-5-6-8-12(11)14(20)21;1-4-16(2,3)15(20)22-12-8-7-11-21-14(19)10-6-5-9-13(17)18;1-5-7-11(13(17)18)10-12(16)20-8-9-21-14(19)15(3,4)6-2;1-4-14(2,3)13(21)17-7-8-22-12(20)10-9(11(18)19)15-5-6-16-10;1-3-8(2)11(16)12-6-7-17-10(15)5-4-9(13)14;1-3-8(2)11(15)17-7-6-16-10(14)5-4-9(12)13/h5,8-9,12,16-17H,4,6-7,10-11,13-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27);17-18,23H,5-16H2,1-4H3,(H,24,25);11H,4-10H2,1-3H3,(H,18,19)(H,20,21);11-12H,4-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);4-12H2,1-3H3,(H,17,18);11H,5-10H2,1-4H3,(H,17,18);5-6H,4,7-8H2,1-3H3,(H,17,21)(H,18,19);8H,3-7H2,1-2H3,(H,12,16)(H,13,14);8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: UTXNKCDNOFSFLH-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 935.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 90
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2927.47
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid (CID 161192564) is 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid is CCC(C)(C)C(=O)NCCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)c1nccnc1C(=O)O.CCC(C)(C)C(=O)Nc1ccccc1CCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCCOC(=O)CCCCC(=O)O.CCC(C)C(=O)NCCOC(=O)CCC(=O)O.CCC(C)C(=O)OCCOC(=O)CCC(=O)O.CCCC(CC(=O)OCCOC(=O)C(C)(C)CC)C(=O)O.CCCCCCCCCCC(C(=O)O)C(=O)OCC(O)COC(=O)C(C)(C)CC.

What is the InChIKey of 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid?

The InChIKey is UTXNKCDNOFSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.C22H40O7.C17H26O10.C16H28N2O4.C16H28O6.C15H26O6.C14H19N3O5.C11H19NO5.C11H18O6/c1-4-22(2,3)21(28)24-18-12-8-5-9-15(18)13-14-23-19(25)16-10-6-7-11-17(16)20(26)27;1-5-7-8-9-10-11-12-13-14-18(19(24)25)20(26)28-15-17(23)16-29-21(27)22(3,4)6-2;1-4-17(2,3)16(24)26-10-11(27-15(23)8-6-13(20)21)9-25-14(22)7-5-12(18)19;1-4-16(2,3)15(22)18-10-9-17-13(19)11-7-5-6-8-12(11)14(20)21;1-4-16(2,3)15(20)22-12-8-7-11-21-14(19)10-6-5-9-13(17)18;1-5-7-11(13(17)18)10-12(16)20-8-9-21-14(19)15(3,4)6-2;1-4-14(2,3)13(21)17-7-8-22-12(20)10-9(11(18)19)15-5-6-16-10;1-3-8(2)11(16)12-6-7-17-10(15)5-4-9(13)14;1-3-8(2)11(15)17-7-6-16-10(14)5-4-9(12)13/h5,8-9,12,16-17H,4,6-7,10-11,13-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27);17-18,23H,5-16H2,1-4H3,(H,24,25);11H,4-10H2,1-3H3,(H,18,19)(H,20,21);11-12H,4-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);4-12H2,1-3H3,(H,17,18);11H,5-10H2,1-4H3,(H,17,18);5-6H,4,7-8H2,1-3H3,(H,17,21)(H,18,19);8H,3-7H2,1-2H3,(H,12,16)(H,13,14);8H,3-7H2,1-2H3,(H,12,13).

What are the key properties of 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid?

4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 2927.47 g/mol, XLogP of 18.17, 90 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-carboxypropanoyloxy)-3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid;3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]pyrazine-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-[2-(2,2-dimethylbutanoylamino)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid;6-[4-(2,2-dimethylbutanoyloxy)butoxy]-6-oxohexanoic acid;2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid;2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonyldodecanoic acid;4-[2-(2-methylbutanoylamino)ethoxy]-4-oxobutanoic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 161192564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).