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

C13H23N5O3 — CID 107474623

IUPAC4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C13H23N5O3/c1-13(2,3)8-10(11(19)20)9-15-12(21)14-4-6-18-7-5-16-17-18/h5,7,10H,4,6,8-9H2,1-3H3,(H,19,20)(H2,14,15,21)
InChIKeyCTYFISBAERIGLH-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.71
Rot. Bonds7

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

4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 107474623) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID107474623
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C13H23N5O3/c1-13(2,3)8-10(11(19)20)9-15-12(21)14-4-6-18-7-5-16-17-18/h5,7,10H,4,6,8-9H2,1-3H3,(H,19,20)(H2,14,15,21)
InChIKeyCTYFISBAERIGLH-UHFFFAOYSA-N
XLogP0.71
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
CID 113413075
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
(2R)-2-amino-4-methyl-N-[2-(triazol-1-yl)ethyl]pentanamide
CID 104903965
(2R)-4-hydroxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 107828886
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 113413111
2-[(2-methoxyethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473771
4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
CID 107474064
2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 106238825
2-[[2-[ethyl(methyl)amino]ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474332
2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid
CID 113374875
4,4-dimethyl-2-[[[2-(tetrazol-1-yl)acetyl]amino]methyl]pentanoic acid
CID 107473948

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid (CID 107474623) is 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)NCCn1ccnn1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is CTYFISBAERIGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-13(2,3)8-10(11(19)20)9-15-12(21)14-4-6-18-7-5-16-17-18/h5,7,10H,4,6,8-9H2,1-3H3,(H,19,20)(H2,14,15,21).
What are the key properties of 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107474623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).