(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

C8H12N4O3 — CID 78972744

IUPAC(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@H](C)C(=O)O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-5(8(14)15)11-7(13)6(2)12-4-9-3-10-12/h3-6H,1-2H3,(H,11,13)(H,14,15)/t5-,6?/m1/s1
InChIKeyJROYISCMLLMFDA-LWOQYNTDSA-N
MW212.21 g/mol
LogP-0.57
Rot. Bonds4

About (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 78972744) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID78972744
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@H](C)C(=O)O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-5(8(14)15)11-7(13)6(2)12-4-9-3-10-12/h3-6H,1-2H3,(H,11,13)(H,14,15)/t5-,6?/m1/s1
InChIKeyJROYISCMLLMFDA-LWOQYNTDSA-N
XLogP-0.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-(1-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43419282
N-(4-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 115283422
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 81004151
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 63307021
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 78972744) is (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is CC(C(=O)N[C@H](C)C(=O)O)n1cncn1.
What is the InChIKey of (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is JROYISCMLLMFDA-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(8(14)15)11-7(13)6(2)12-4-9-3-10-12/h3-6H,1-2H3,(H,11,13)(H,14,15)/t5-,6?/m1/s1.
What are the key properties of (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 78972744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).