(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

C9H14N4O3 — CID 28789339

IUPAC(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)12-7(14)3-13-5-10-4-11-13/h4-6,8H,3H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyNMGQCUNFLLDJEY-QMMMGPOBSA-N
MW226.24 g/mol
LogP-0.50
Rot. Bonds5

About (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 28789339) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID28789339
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)12-7(14)3-13-5-10-4-11-13/h4-6,8H,3H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyNMGQCUNFLLDJEY-QMMMGPOBSA-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

Analyze (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

2-(methylamino)-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 61924182
3,3,3-Trifluoro-2-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
CID 79795646
3,3,3-Trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 79795982
3-(1H-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165913354
2-methyl-3-(1H-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165920419
2-[2-(1H-1,2,4-triazol-1-yl)acetamido]acetic acid
CID 28789448
(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid
CID 18659802
3-Methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid
CID 18917825
(2S)-2-amino-3-methylbutanoic acid;1-(1,2,4-triazol-1-yl)ethanone
CID 67832895
3-Methyl-2-(propanoylamino)-3-(tetrazol-1-yl)butanoic acid
CID 69784014
2-acetamido-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 11030773
(2R)-2-acetamido-3-(1,2,4-triazol-1-yl)propanoic acid
CID 11333078

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (CID 28789339) is (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)Cn1cncn1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NMGQCUNFLLDJEY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)8(9(15)16)12-7(14)3-13-5-10-4-11-13/h4-6,8H,3H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(1,2,4-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 (2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 28789339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).