(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

C8H12N4O3 — CID 28789586

IUPAC(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-6(8(14)15)11-7(13)2-3-12-5-9-4-10-12/h4-6H,2-3H2,1H3,(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyOXRMNFNRNBJYAW-LURJTMIESA-N
MW212.21 g/mol
LogP-0.74
Rot. Bonds5

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

(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 28789586) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID28789586
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-6(8(14)15)11-7(13)2-3-12-5-9-4-10-12/h4-6H,2-3H2,1H3,(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyOXRMNFNRNBJYAW-LURJTMIESA-N
XLogP-0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(((tert-butoxy)carbonyl)amino)-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 53399064
2-(methylamino)-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 61924182
3,3,3-Trifluoro-2-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 79795902
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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 16213712
(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
N-propan-2-yl-3-(1,2,4-triazol-1-yl)propanamide
CID 60712594
2-acetamido-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 11030773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 28789586) is (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is C[C@H](NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is OXRMNFNRNBJYAW-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(8(14)15)11-7(13)2-3-12-5-9-4-10-12/h4-6H,2-3H2,1H3,(H,11,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 28789586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).