2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid

C10H16N6O4 — CID 107438866

IUPAC2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C10H16N6O4/c11-7(17)4-16(5-9(18)19)10(20)12-3-1-2-8-13-6-14-15-8/h6H,1-5H2,(H2,11,17)(H,12,20)(H,18,19)(H,13,14,15)
InChIKeyOBMAIIOMRLURCP-UHFFFAOYSA-N
MW284.28 g/mol
LogP-1.68
Rot. Bonds8

About 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid (PubChem CID 107438866) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
PubChem CID107438866
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C10H16N6O4/c11-7(17)4-16(5-9(18)19)10(20)12-3-1-2-8-13-6-14-15-8/h6H,1-5H2,(H2,11,17)(H,12,20)(H,18,19)(H,13,14,15)
InChIKeyOBMAIIOMRLURCP-UHFFFAOYSA-N
XLogP-1.68
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264662
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265906
2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266059
2-[1H-1,2,4-triazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266135
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106283344
N-(1H-1,2,4-triazol-3-ylcarbonyl)-beta-alanine
CID 1714202
butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
CID 159939259
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 55038299
2-[Ethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
CID 55038300
2-[2-Methylpropyl-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 55148024
2-[[2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
2-[4-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 62117207

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid (CID 107438866) is 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The InChIKey is OBMAIIOMRLURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4/c11-7(17)4-16(5-9(18)19)10(20)12-3-1-2-8-13-6-14-15-8/h6H,1-5H2,(H2,11,17)(H,12,20)(H,18,19)(H,13,14,15).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid has a molecular weight of 284.28 g/mol, XLogP of -1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 107438866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).