(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone

C9H16N4O3 — CID 67832895

IUPAC(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1cncn1.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;1-4(8)7-3-5-2-6-7/h3-4H,6H2,1-2H3,(H,7,8);2-3H,1H3/t4-;/m0./s1
InChIKeyNMMMPINRPGSDPM-WCCKRBBISA-N
MW228.25 g/mol
LogP-0.01
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone

(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone (PubChem CID 67832895) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone
PubChem CID67832895
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1cncn1.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;1-4(8)7-3-5-2-6-7/h3-4H,6H2,1-2H3,(H,7,8);2-3H,1H3/t4-;/m0./s1
InChIKeyNMMMPINRPGSDPM-WCCKRBBISA-N
XLogP-0.01
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone (CID 67832895) is (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone is CC(=O)n1cncn1.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is NMMMPINRPGSDPM-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;1-4(8)7-3-5-2-6-7/h3-4H,6H2,1-2H3,(H,7,8);2-3H,1H3/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone?
(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 228.25 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 67832895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).