2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid

C10H11NO2 — CID 143549549

IUPAC2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid
SMILESNC(CCc1cc#ccc1)C(=O)O
InChIInChI=1S/C10H11NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h2,4-5,9H,6-7,11H2,(H,12,13)
InChIKeyVEZCBAJKWRAPLI-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.63
Rot. Bonds4

About 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid

2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid (PubChem CID 143549549) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid
PubChem CID143549549
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid
SMILESNC(CCc1cc#ccc1)C(=O)O
InChIInChI=1S/C10H11NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h2,4-5,9H,6-7,11H2,(H,12,13)
InChIKeyVEZCBAJKWRAPLI-UHFFFAOYSA-N
XLogP0.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
CID 163481333
2-amino-4-pyridazin-4-ylbutanoic acid
CID 69404506
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
2-amino-4-[4-(4-hydroxyphenoxy)phenyl]butanoic acid
CID 67114059
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid?
The IUPAC name of 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid (CID 143549549) is 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid.
What is the SMILES notation for 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid?
The canonical SMILES for 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid is NC(CCc1cc#ccc1)C(=O)O.
What is the InChIKey of 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid?
The InChIKey is VEZCBAJKWRAPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h2,4-5,9H,6-7,11H2,(H,12,13).
What are the key properties of 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid?
2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid has a molecular weight of 177.20 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclohexa-1,5-dien-3-yn-1-ylbutanoic acid is sourced from PubChem (CID 143549549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).