5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid

C14H27NO4 — CID 81076582

IUPAC5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO4/c1-10(14(2,3)4)9-12(16)15-11(13(17)18)7-6-8-19-5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyMDFLIMNRGGPPSI-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.05
Rot. Bonds8

About 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid

5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid (PubChem CID 81076582) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
PubChem CID81076582
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO4/c1-10(14(2,3)4)9-12(16)15-11(13(17)18)7-6-8-19-5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyMDFLIMNRGGPPSI-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-methylpentanoylamino)pentanoic acid
CID 114873817
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
5-methoxy-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 81086247
2-[[2-(azetidin-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81079004
2-(3-cyclohexylpropanoylamino)-5-methoxypentanoic acid
CID 81076333
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid (CID 81076582) is 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid is COCCCC(NC(=O)CC(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
The InChIKey is MDFLIMNRGGPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-10(14(2,3)4)9-12(16)15-11(13(17)18)7-6-8-19-5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid?
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid has a molecular weight of 273.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid is sourced from PubChem (CID 81076582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).