3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid

C12H21N5O3 — CID 106303745

IUPAC3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCc1nncn1CC
InChIInChI=1S/C12H21N5O3/c1-4-16(7-9(3)11(18)19)12(20)13-6-10-15-14-8-17(10)5-2/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyAPXZXKZVZDTMIO-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.55
Rot. Bonds7

About 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 106303745) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID106303745
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCc1nncn1CC
InChIInChI=1S/C12H21N5O3/c1-4-16(7-9(3)11(18)19)12(20)13-6-10-15-14-8-17(10)5-2/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyAPXZXKZVZDTMIO-UHFFFAOYSA-N
XLogP0.55
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145
3-[ethyl-[(2-methylpyrazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 63303421
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 64524720
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106303642
3-[ethyl-[(4-methyl-3-pyridinyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114957124
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid (CID 106303745) is 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCc1nncn1CC.
What is the InChIKey of 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is APXZXKZVZDTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-16(7-9(3)11(18)19)12(20)13-6-10-15-14-8-17(10)5-2/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19).
What are the key properties of 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 106303745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).