3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O4 — CID 63330437

IUPAC3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)13-10(19)11-4-3-7-14-12-5-15(7)2/h5-6,8,16H,3-4H2,1-2H3,(H,17,18)(H2,11,13,19)
InChIKeyWVAHLZLUWXSVCM-UHFFFAOYSA-N
MW271.28 g/mol
LogP-1.51
Rot. Bonds6

About 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid

3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 63330437) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID63330437
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Name3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)13-10(19)11-4-3-7-14-12-5-15(7)2/h5-6,8,16H,3-4H2,1-2H3,(H,17,18)(H2,11,13,19)
InChIKeyWVAHLZLUWXSVCM-UHFFFAOYSA-N
XLogP-1.51
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28789073
3-Hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43211001
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
3-Hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038111
2-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038158
4-Hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 55038250
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55038298
2-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202101
(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 55202102
2-Methyl-2-[methyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 55202293
2-Methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202294
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 63330437) is 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is CC(O)C(NC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is WVAHLZLUWXSVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)13-10(19)11-4-3-7-14-12-5-15(7)2/h5-6,8,16H,3-4H2,1-2H3,(H,17,18)(H2,11,13,19).
What are the key properties of 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of -1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63330437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).