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

C12H21N5O3 — CID 63330570

IUPAC4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCn1cnnc1CCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21N5O3/c1-12(2,6-4-10(18)19)15-11(20)13-7-5-9-16-14-8-17(9)3/h8H,4-7H2,1-3H3,(H,18,19)(H2,13,15,20)
InChIKeyUIGCVCIKZUDABQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.30
Rot. Bonds7

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

4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 63330570) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID63330570
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCn1cnnc1CCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21N5O3/c1-12(2,6-4-10(18)19)15-11(20)13-7-5-9-16-14-8-17(9)3/h8H,4-7H2,1-3H3,(H,18,19)(H2,13,15,20)
InChIKeyUIGCVCIKZUDABQ-UHFFFAOYSA-N
XLogP0.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid (CID 63330570) is 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid is Cn1cnnc1CCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is UIGCVCIKZUDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-12(2,6-4-10(18)19)15-11(20)13-7-5-9-16-14-8-17(9)3/h8H,4-7H2,1-3H3,(H,18,19)(H2,13,15,20).
What are the key properties of 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 63330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).