3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid

C11H19N5O3 — CID 106283266

IUPAC3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCC(NC(=O)NCC(C(=O)O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C11H19N5O3/c1-6(2)8(10(17)18)4-12-11(19)15-7(3)9-13-5-14-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H2,12,15,19)(H,13,14,16)
InChIKeyYCZLOUFVADPYJF-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.52
Rot. Bonds6

About 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid

3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 106283266) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID106283266
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCC(NC(=O)NCC(C(=O)O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C11H19N5O3/c1-6(2)8(10(17)18)4-12-11(19)15-7(3)9-13-5-14-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H2,12,15,19)(H,13,14,16)
InChIKeyYCZLOUFVADPYJF-UHFFFAOYSA-N
XLogP0.52
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
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-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 114168133
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106283274
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 106283266) is 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid is CC(NC(=O)NCC(C(=O)O)C(C)C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is YCZLOUFVADPYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-6(2)8(10(17)18)4-12-11(19)15-7(3)9-13-5-14-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H2,12,15,19)(H,13,14,16).
What are the key properties of 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 269.31 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 106283266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).