2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid

C13H21N5O4 — CID 120698047

IUPAC2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)CC(=O)NCC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C13H21N5O4/c1-13(2,3)4-10(19)15-6-11(20)14-5-9-7-18(17-16-9)8-12(21)22/h7H,4-6,8H2,1-3H3,(H,14,20)(H,15,19)(H,21,22)
InChIKeyUYYPNGONLPAPRE-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.47
Rot. Bonds7

About 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698047) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698047
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)CC(=O)NCC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C13H21N5O4/c1-13(2,3)4-10(19)15-6-11(20)14-5-9-7-18(17-16-9)8-12(21)22/h7H,4-6,8H2,1-3H3,(H,14,20)(H,15,19)(H,21,22)
InChIKeyUYYPNGONLPAPRE-UHFFFAOYSA-N
XLogP-0.47
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457511
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106216398
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698047) is 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)(C)CC(=O)NCC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is UYYPNGONLPAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-13(2,3)4-10(19)15-6-11(20)14-5-9-7-18(17-16-9)8-12(21)22/h7H,4-6,8H2,1-3H3,(H,14,20)(H,15,19)(H,21,22).
What are the key properties of 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 311.34 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).