3-(but-2-ynoylamino)hexanoic acid

C10H15NO3 — CID 107986940

IUPAC3-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)NC(CCC)CC(=O)O
InChIInChI=1S/C10H15NO3/c1-3-5-8(7-10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYHZICLZKXIOWPU-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds5

About 3-(but-2-ynoylamino)hexanoic acid

3-(but-2-ynoylamino)hexanoic acid (PubChem CID 107986940) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)hexanoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)hexanoic acid
PubChem CID107986940
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)NC(CCC)CC(=O)O
InChIInChI=1S/C10H15NO3/c1-3-5-8(7-10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYHZICLZKXIOWPU-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
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

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CID 92832
6-Acetylaminocaproic acid
CID 2005
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6-Acetamido-2-azaniumylhexanoate
CID 265949
6-Acetamido-3-aminohexanoic acid
CID 440139
N-Acetyl-dl-norleucine
CID 306142
N-Acetyl-D-norleucine
CID 6995106
(S)-2-Acetamidohexanoic acid
CID 6995109
6-Acetamido-3-aminohexanoate
CID 25203588
epsilon-N-(L-propionyl-2-)-L-lysine
CID 6451345
(3S)-7-amino-3-[[(3S)-3-aminobutanoyl]amino]heptanoic acid
CID 23630629
6-Acetamido-3-aminohexanoic acid;dihydrochloride
CID 168275095

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)hexanoic acid?
The IUPAC name of 3-(but-2-ynoylamino)hexanoic acid (CID 107986940) is 3-(but-2-ynoylamino)hexanoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)hexanoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)hexanoic acid is CC#CC(=O)NC(CCC)CC(=O)O.
What is the InChIKey of 3-(but-2-ynoylamino)hexanoic acid?
The InChIKey is YHZICLZKXIOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-5-8(7-10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(but-2-ynoylamino)hexanoic acid?
3-(but-2-ynoylamino)hexanoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)hexanoic acid is sourced from PubChem (CID 107986940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).