(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid

C9H14N4O3 — CID 81453562

IUPAC(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Cn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)11-7(14)5-13-4-3-10-12-13/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,15,16)/t8-/m1/s1
InChIKeyDQFLIQCYVIURDC-MRVPVSSYSA-N
MW226.24 g/mol
LogP-0.50
Rot. Bonds5

About (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid

(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 81453562) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID81453562
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Cn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)11-7(14)5-13-4-3-10-12-13/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,15,16)/t8-/m1/s1
InChIKeyDQFLIQCYVIURDC-MRVPVSSYSA-N
XLogP-0.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-2-(triazol-1-yl)acetamide
CID 79807214
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
5-[[2-(triazol-1-yl)acetyl]amino]hexanoic acid
CID 82855163
N-[(2S)-1-hydroxybutan-2-yl]-2-(triazol-1-yl)acetamide
CID 104981673
N-[(2R)-1-hydroxybutan-2-yl]-2-(triazol-1-yl)acetamide
CID 103920026
methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
CID 43423188
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
2-methoxy-3-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
CID 106107864
3-hydroxy-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24711091
(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 107834964
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(triazol-1-yl)acetamide
CID 124608281

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (CID 81453562) is (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)Cn1ccnn1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DQFLIQCYVIURDC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)11-7(14)5-13-4-3-10-12-13/h3-4,6,8H,5H2,1-2H3,(H,11,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 81453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).