4-[2-(but-2-ynoylamino)ethyl]heptanoic acid

C13H21NO3 — CID 107986729

IUPAC4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
SMILESCC#CC(=O)NCCC(CCC)CCC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-5-11(7-8-13(16)17)9-10-14-12(15)6-4-2/h11H,3,5,7-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIJIQDVJNBVRFCH-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.80
Rot. Bonds8

About 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid

4-[2-(but-2-ynoylamino)ethyl]heptanoic acid (PubChem CID 107986729) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
PubChem CID107986729
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
SMILESCC#CC(=O)NCCC(CCC)CCC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-5-11(7-8-13(16)17)9-10-14-12(15)6-4-2/h11H,3,5,7-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIJIQDVJNBVRFCH-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(but-2-ynoylamino)propanoic acid
CID 107986385
4-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]heptanoic acid
CID 65459094
4-[2-[2-(aminomethyl)pentanoylamino]ethyl]heptanoic acid
CID 65228716
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
CID 83113037
6-(but-2-ynoylamino)hexanoic acid
CID 107986364
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
CID 77033094
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
CID 77033084
4-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]heptanoic acid
CID 64686457
4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]heptanoic acid
CID 64604491

Frequently Asked Questions

What is the IUPAC name of 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid (CID 107986729) is 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid is CC#CC(=O)NCCC(CCC)CCC(=O)O.
What is the InChIKey of 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid?
The InChIKey is IJIQDVJNBVRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-11(7-8-13(16)17)9-10-14-12(15)6-4-2/h11H,3,5,7-10H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid?
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(but-2-ynoylamino)ethyl]heptanoic acid is sourced from PubChem (CID 107986729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).