2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C31H56N2O6 — CID 19893503

IUPAC2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C31H56N2O6/c1-7-8-9-10-11-12-13-15-18-23(2)26(34)33-31(19-16-14-17-20-31)24(28(36)37)21-32-27(35)25-29(3,4)22-38-30(5,6)39-25/h23-25H,7-22H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyYRMAUZBQSWFSIJ-UHFFFAOYSA-N
MW552.80 g/mol
LogP5.97
Rot. Bonds16

About 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893503) has the molecular formula C31H56N2O6 and a molecular weight of 552.80 g/mol. Its IUPAC name is 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893503
Molecular FormulaC31H56N2O6
Molecular Weight552.80 g/mol
Exact Mass552.41
IUPAC Name2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C31H56N2O6/c1-7-8-9-10-11-12-13-15-18-23(2)26(34)33-31(19-16-14-17-20-31)24(28(36)37)21-32-27(35)25-29(3,4)22-38-30(5,6)39-25/h23-25H,7-22H2,1-6H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyYRMAUZBQSWFSIJ-UHFFFAOYSA-N
XLogP5.97
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893503) is 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(C)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is YRMAUZBQSWFSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O6/c1-7-8-9-10-11-12-13-15-18-23(2)26(34)33-31(19-16-14-17-20-31)24(28(36)37)21-32-27(35)25-29(3,4)22-38-30(5,6)39-25/h23-25H,7-22H2,1-6H3,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 552.80 g/mol, XLogP of 5.97, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).