(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid

C8H13N5O4 — CID 106283393

IUPAC(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](CO)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C8H13N5O4/c1-4(6-9-3-10-13-6)11-8(17)12-5(2-14)7(15)16/h3-5,14H,2H2,1H3,(H,15,16)(H,9,10,13)(H2,11,12,17)/t4?,5-/m1/s1
InChIKeyWVQDICFVUAARMM-BRJRFNKRSA-N
MW243.22 g/mol
LogP-1.39
Rot. Bonds5

About (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid

(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106283393) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106283393
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC Name(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](CO)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C8H13N5O4/c1-4(6-9-3-10-13-6)11-8(17)12-5(2-14)7(15)16/h3-5,14H,2H2,1H3,(H,15,16)(H,9,10,13)(H2,11,12,17)/t4?,5-/m1/s1
InChIKeyWVQDICFVUAARMM-BRJRFNKRSA-N
XLogP-1.39
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
3-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63648096
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 106283393) is (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)N[C@H](CO)C(=O)O)c1ncn[nH]1.
What is the InChIKey of (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is WVQDICFVUAARMM-BRJRFNKRSA-N. The full InChI is InChI=1S/C8H13N5O4/c1-4(6-9-3-10-13-6)11-8(17)12-5(2-14)7(15)16/h3-5,14H,2H2,1H3,(H,15,16)(H,9,10,13)(H2,11,12,17)/t4?,5-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of -1.39, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106283393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).