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

C33H60N2O6 — CID 19893440

IUPAC2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C
InChIInChI=1S/C33H60N2O6/c1-8-9-10-11-12-13-14-15-18-24(23(2)3)29(36)35-27-20-17-16-19-25(27)26(31(38)39)21-34-30(37)28-32(4,5)22-40-33(6,7)41-28/h23-28H,8-22H2,1-7H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyRPQQATIMHBMVPW-UHFFFAOYSA-N
MW580.85 g/mol
LogP6.46
Rot. Bonds17

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

2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893440) has the molecular formula C33H60N2O6 and a molecular weight of 580.85 g/mol. Its IUPAC name is 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893440
Molecular FormulaC33H60N2O6
Molecular Weight580.85 g/mol
Exact Mass580.45
IUPAC Name2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C
InChIInChI=1S/C33H60N2O6/c1-8-9-10-11-12-13-14-15-18-24(23(2)3)29(36)35-27-20-17-16-19-25(27)26(31(38)39)21-34-30(37)28-32(4,5)22-40-33(6,7)41-28/h23-28H,8-22H2,1-7H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyRPQQATIMHBMVPW-UHFFFAOYSA-N
XLogP6.46
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 56.46
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-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893440) is 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(C(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is RPQQATIMHBMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O6/c1-8-9-10-11-12-13-14-15-18-24(23(2)3)29(36)35-27-20-17-16-19-25(27)26(31(38)39)21-34-30(37)28-32(4,5)22-40-33(6,7)41-28/h23-28H,8-22H2,1-7H3,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 580.85 g/mol, XLogP of 6.46, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-yldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).