2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid

C12H21N5O3 — CID 115458658

IUPAC2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCN(CC(C)(C)C)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-12(2,3)8-16(4)11(20)13-5-9-6-17(15-14-9)7-10(18)19/h6H,5,7-8H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyJKUFAXINVCQPPH-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.55
Rot. Bonds5

About 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458658) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458658
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCN(CC(C)(C)C)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-12(2,3)8-16(4)11(20)13-5-9-6-17(15-14-9)7-10(18)19/h6H,5,7-8H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyJKUFAXINVCQPPH-UHFFFAOYSA-N
XLogP0.55
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698047
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458591
2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458712
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698374
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid (CID 115458658) is 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid is CN(CC(C)(C)C)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is JKUFAXINVCQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-12(2,3)8-16(4)11(20)13-5-9-6-17(15-14-9)7-10(18)19/h6H,5,7-8H2,1-4H3,(H,13,20)(H,18,19).
What are the key properties of 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).