2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid

C13H23N5O3 — CID 106303642

IUPAC2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
SMILESCCn1cnnc1CNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H23N5O3/c1-4-18-8-16-17-11(18)7-15-13(21)14-6-10(12(19)20)5-9(2)3/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,14,15,21)
InChIKeyUFMGLNXFSBZYOO-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.84
Rot. Bonds8

About 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid

2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid (PubChem CID 106303642) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
PubChem CID106303642
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
SMILESCCn1cnnc1CNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C13H23N5O3/c1-4-18-8-16-17-11(18)7-15-13(21)14-6-10(12(19)20)5-9(2)3/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,14,15,21)
InChIKeyUFMGLNXFSBZYOO-UHFFFAOYSA-N
XLogP0.84
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
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)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
1-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 114170931
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94028278
1-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 97060359
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 106303335

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid (CID 106303642) is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid is CCn1cnnc1CNC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is UFMGLNXFSBZYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-4-18-8-16-17-11(18)7-15-13(21)14-6-10(12(19)20)5-9(2)3/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,14,15,21).
What are the key properties of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid?
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 106303642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).