2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid

C12H20N4O3 — CID 163667257

IUPAC2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
SMILESCN[C@@H](Cn1cc(CC(C)(C)C(=O)O)nn1)C(C)=O
InChIInChI=1S/C12H20N4O3/c1-8(17)10(13-4)7-16-6-9(14-15-16)5-12(2,3)11(18)19/h6,10,13H,5,7H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyIZNYKDOBDXWAMQ-JTQLQIEISA-N
MW268.32 g/mol
LogP0.11
Rot. Bonds7

About 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid

2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid (PubChem CID 163667257) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
PubChem CID163667257
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
SMILESCN[C@@H](Cn1cc(CC(C)(C)C(=O)O)nn1)C(C)=O
InChIInChI=1S/C12H20N4O3/c1-8(17)10(13-4)7-16-6-9(14-15-16)5-12(2,3)11(18)19/h6,10,13H,5,7H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyIZNYKDOBDXWAMQ-JTQLQIEISA-N
XLogP0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16129543
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CID 72704295
CID 72704295
CID 72704296
CID 72704296
CID 59561732
CID 59561732
CID 16066495
CID 16066495
CID 16066552
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CID 145874792

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid (CID 163667257) is 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid is CN[C@@H](Cn1cc(CC(C)(C)C(=O)O)nn1)C(C)=O.
What is the InChIKey of 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid?
The InChIKey is IZNYKDOBDXWAMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(17)10(13-4)7-16-6-9(14-15-16)5-12(2,3)11(18)19/h6,10,13H,5,7H2,1-4H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid?
2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 163667257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).