3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C52H88N2O20 — CID 91115694

IUPAC3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC(CC1CCCCC1)C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H33NO5.C18H26O10.C16H29NO5/c1-4-18(2,3)17(23)24-12-14(20)11-19-15(16(21)22)10-13-8-6-5-7-9-13;1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h13-15,19-20H,4-12H2,1-3H3,(H,21,22);8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyPXWWSAQFHQLUHQ-UHFFFAOYSA-N
MW1061.27 g/mol
LogP4.31
Rot. Bonds29

About 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 91115694) has the molecular formula C52H88N2O20 and a molecular weight of 1061.27 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID91115694
Molecular FormulaC52H88N2O20
Molecular Weight1061.27 g/mol
Exact Mass1060.59
IUPAC Name3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC(CC1CCCCC1)C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H33NO5.C18H26O10.C16H29NO5/c1-4-18(2,3)17(23)24-12-14(20)11-19-15(16(21)22)10-13-8-6-5-7-9-13;1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h13-15,19-20H,4-12H2,1-3H3,(H,21,22);8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyPXWWSAQFHQLUHQ-UHFFFAOYSA-N
XLogP4.31
TPSA367.22 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.27
LogP ≤ 54.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 91115694) is 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC(CC1CCCCC1)C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PXWWSAQFHQLUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5.C18H26O10.C16H29NO5/c1-4-18(2,3)17(23)24-12-14(20)11-19-15(16(21)22)10-13-8-6-5-7-9-13;1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h13-15,19-20H,4-12H2,1-3H3,(H,21,22);8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1061.27 g/mol, XLogP of 4.31, 29 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]propanoic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91115694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).