2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C36H58N2O6 — CID 67795866

IUPAC2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)cc1
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(39)38-29-24-22-28(23-25-29)30(34(41)42)26-37-33(40)32-35(2,3)27-43-36(4,5)44-32/h13-14,22-25,30,32H,6-12,15-21,26-27H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)
InChIKeyQYRANZXKSACEHA-UHFFFAOYSA-N
MW614.87 g/mol
LogP8.12
Rot. Bonds21

About 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67795866) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID67795866
Molecular FormulaC36H58N2O6
Molecular Weight614.87 g/mol
Exact Mass614.43
IUPAC Name2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)cc1
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(39)38-29-24-22-28(23-25-29)30(34(41)42)26-37-33(40)32-35(2,3)27-43-36(4,5)44-32/h13-14,22-25,30,32H,6-12,15-21,26-27H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)
InChIKeyQYRANZXKSACEHA-UHFFFAOYSA-N
XLogP8.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid
CID 67795929
7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid
CID 67795999
[(2R)-1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795459
[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 54545502
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139688886
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67796049
[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795704
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 57144034
2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795944
2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893897

Frequently Asked Questions

What is the IUPAC name of 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67795866) is 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is QYRANZXKSACEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(39)38-29-24-22-28(23-25-29)30(34(41)42)26-37-33(40)32-35(2,3)27-43-36(4,5)44-32/h13-14,22-25,30,32H,6-12,15-21,26-27H2,1-5H3,(H,37,40)(H,38,39)(H,41,42).
What are the key properties of 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 614.87 g/mol, XLogP of 8.12, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67795866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).