2-amino-3-methylpent-4-ynoic acid

C6H9NO2 — CID 554129

IUPAC2-amino-3-methylpent-4-ynoic acid
SMILESC#CC(C)C(N)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-4(2)5(7)6(8)9/h1,4-5H,7H2,2H3,(H,8,9)
InChIKeyAMSDVEVGCSHYJE-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.33
Rot. Bonds2

About 2-amino-3-methylpent-4-ynoic acid

2-amino-3-methylpent-4-ynoic acid (PubChem CID 554129) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-amino-3-methylpent-4-ynoic acid.

Molecular Properties

Compound Name2-amino-3-methylpent-4-ynoic acid
PubChem CID554129
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-amino-3-methylpent-4-ynoic acid
SMILESC#CC(C)C(N)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-4(2)5(7)6(8)9/h1,4-5H,7H2,2H3,(H,8,9)
InChIKeyAMSDVEVGCSHYJE-UHFFFAOYSA-N
XLogP-0.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.33
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

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2R,3R)-2-amino-3-methoxy-4-methylpentanoic acid
CID 131230204
(2R,3R)-2,3-diaminobutanoic acid;dihydrochloride
CID 71463685
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
(2R,3S)-2,3-diaminobutanoic acid;dihydrochloride
CID 15941603
2,3-diaminobutanoic acid;hydrobromide
CID 84819421
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
silver 2-amino-3-methylbutanoic acid
CID 19021116
2-amino-3-methylbutanedioic acid
CID 852
(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylpent-4-ynoic acid?
The IUPAC name of 2-amino-3-methylpent-4-ynoic acid (CID 554129) is 2-amino-3-methylpent-4-ynoic acid.
What is the SMILES notation for 2-amino-3-methylpent-4-ynoic acid?
The canonical SMILES for 2-amino-3-methylpent-4-ynoic acid is C#CC(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methylpent-4-ynoic acid?
The InChIKey is AMSDVEVGCSHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4(2)5(7)6(8)9/h1,4-5H,7H2,2H3,(H,8,9).
What are the key properties of 2-amino-3-methylpent-4-ynoic acid?
2-amino-3-methylpent-4-ynoic acid has a molecular weight of 127.14 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylpent-4-ynoic acid is sourced from PubChem (CID 554129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).