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

C12H21N5O3 — CID 63065984

IUPAC2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H21N5O3/c1-8(2)5-17(6-10(18)19)12(20)14-9(3)11-15-13-7-16(11)4/h7-9H,5-6H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyHTZMWKDRYSGQJD-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.63
Rot. Bonds6

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

2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid (PubChem CID 63065984) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
PubChem CID63065984
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H21N5O3/c1-8(2)5-17(6-10(18)19)12(20)14-9(3)11-15-13-7-16(11)4/h7-9H,5-6H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyHTZMWKDRYSGQJD-UHFFFAOYSA-N
XLogP0.63
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methylpropyl(1-phenylethylcarbamoyl)amino]acetic acid
CID 63064367
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
CID 94119987
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119950
1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
CID 94970622
1-cyclohexyl-1-(2-hydroxypropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 75457865
2-[1-(4-bromophenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066149
2-[1-(2-methylphenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066150

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid (CID 63065984) is 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)NC(C)c1nncn1C.
What is the InChIKey of 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid?
The InChIKey is HTZMWKDRYSGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-8(2)5-17(6-10(18)19)12(20)14-9(3)11-15-13-7-16(11)4/h7-9H,5-6H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid?
2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 63065984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).