2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C13H22N4O3 — CID 103463151

IUPAC2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCC(C)(C)CNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H22N4O3/c1-5-13(2,3)8-14-12(20)16-10(11(18)19)9-6-15-17(4)7-9/h6-7,10H,5,8H2,1-4H3,(H,18,19)(H2,14,16,20)
InChIKeyXNTQIICMGZAEEK-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.28
Rot. Bonds6

About 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 103463151) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID103463151
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCC(C)(C)CNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H22N4O3/c1-5-13(2,3)8-14-12(20)16-10(11(18)19)9-6-15-17(4)7-9/h6-7,10H,5,8H2,1-4H3,(H,18,19)(H2,14,16,20)
InChIKeyXNTQIICMGZAEEK-UHFFFAOYSA-N
XLogP1.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289236
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 103463151) is 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is CCC(C)(C)CNC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is XNTQIICMGZAEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-13(2,3)8-14-12(20)16-10(11(18)19)9-6-15-17(4)7-9/h6-7,10H,5,8H2,1-4H3,(H,18,19)(H2,14,16,20).
What are the key properties of 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 282.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 103463151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).