5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

C29H54N2O6 — CID 67794982

IUPAC5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C29H54N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(32)30-20-17-18-23(27(34)35)21-31-26(33)25-28(2,3)22-36-29(4,5)37-25/h23,25H,6-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyAMTIVXJCZVZVKA-UHFFFAOYSA-N
MW526.76 g/mol
LogP5.58
Rot. Bonds20

About 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 67794982) has the molecular formula C29H54N2O6 and a molecular weight of 526.76 g/mol. Its IUPAC name is 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
PubChem CID67794982
Molecular FormulaC29H54N2O6
Molecular Weight526.76 g/mol
Exact Mass526.40
IUPAC Name5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C29H54N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(32)30-20-17-18-23(27(34)35)21-31-26(33)25-28(2,3)22-36-29(4,5)37-25/h23,25H,6-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyAMTIVXJCZVZVKA-UHFFFAOYSA-N
XLogP5.58
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid with MolForge

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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
5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67795439
5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67796088
5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67794379
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
[(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
2-[1-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893698
2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795571
2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67916148
2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795955
2-[1-[hexyl(octylcarbamoyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893653

Frequently Asked Questions

What is the IUPAC name of 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (CID 67794982) is 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is CCCCCCCCCCCCCC(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O.
What is the InChIKey of 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is AMTIVXJCZVZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(32)30-20-17-18-23(27(34)35)21-31-26(33)25-28(2,3)22-36-29(4,5)37-25/h23,25H,6-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 526.76 g/mol, XLogP of 5.58, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 67794982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).