2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid

C11H18N6O4 — CID 115458655

IUPAC2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(C)C(=O)CCNC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N6O4/c1-16(2)9(18)3-4-12-11(21)13-5-8-6-17(15-14-8)7-10(19)20/h6H,3-5,7H2,1-2H3,(H,19,20)(H2,12,13,21)
InChIKeyMTVJFACRYAIMSY-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.36
Rot. Bonds7

About 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458655) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458655
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(C)C(=O)CCNC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N6O4/c1-16(2)9(18)3-4-12-11(21)13-5-8-6-17(15-14-8)7-10(19)20/h6H,3-5,7H2,1-2H3,(H,19,20)(H2,12,13,21)
InChIKeyMTVJFACRYAIMSY-UHFFFAOYSA-N
XLogP-1.36
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458718
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458655) is 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid is CN(C)C(=O)CCNC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is MTVJFACRYAIMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4/c1-16(2)9(18)3-4-12-11(21)13-5-8-6-17(15-14-8)7-10(19)20/h6H,3-5,7H2,1-2H3,(H,19,20)(H2,12,13,21).
What are the key properties of 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 298.30 g/mol, XLogP of -1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).