(2S)-2-(dimethylamino)but-3-ynoic acid

C6H9NO2 — CID 168989131

IUPAC(2S)-2-(dimethylamino)but-3-ynoic acid
SMILESC#C[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C6H9NO2/c1-4-5(6(8)9)7(2)3/h1,5H,2-3H3,(H,8,9)/t5-/m0/s1
InChIKeyAIFFKACKAASORQ-YFKPBYRVSA-N
MW127.14 g/mol
LogP-0.37
Rot. Bonds2

About (2S)-2-(dimethylamino)but-3-ynoic acid

(2S)-2-(dimethylamino)but-3-ynoic acid (PubChem CID 168989131) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)but-3-ynoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)but-3-ynoic acid
PubChem CID168989131
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(2S)-2-(dimethylamino)but-3-ynoic acid
SMILESC#C[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C6H9NO2/c1-4-5(6(8)9)7(2)3/h1,5H,2-3H3,(H,8,9)/t5-/m0/s1
InChIKeyAIFFKACKAASORQ-YFKPBYRVSA-N
XLogP-0.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)but-3-ynoic acid?
The IUPAC name of (2S)-2-(dimethylamino)but-3-ynoic acid (CID 168989131) is (2S)-2-(dimethylamino)but-3-ynoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)but-3-ynoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)but-3-ynoic acid is C#C[C@@H](C(=O)O)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)but-3-ynoic acid?
The InChIKey is AIFFKACKAASORQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-5(6(8)9)7(2)3/h1,5H,2-3H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)but-3-ynoic acid?
(2S)-2-(dimethylamino)but-3-ynoic acid has a molecular weight of 127.14 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)but-3-ynoic acid is sourced from PubChem (CID 168989131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).