2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

C12H20N4O3 — CID 80689654

IUPAC2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-9(11(17)18)3-5-13-12(19)14-6-4-10-7-15-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyIQYSBVMEVRNEMR-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.37
Rot. Bonds7

About 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 80689654) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID80689654
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-9(11(17)18)3-5-13-12(19)14-6-4-10-7-15-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyIQYSBVMEVRNEMR-UHFFFAOYSA-N
XLogP0.37
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80688858
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80689102
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
1-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 80689093
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111454562
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
CID 80688704
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 107838447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 80689654) is 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is CC(CCNC(=O)NCCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is IQYSBVMEVRNEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(11(17)18)3-5-13-12(19)14-6-4-10-7-15-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 80689654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).