2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C11H18N4O3 — CID 113279679

IUPAC2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCC(C)NC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O3/c1-4-7(2)13-11(18)14-9(10(16)17)8-5-12-15(3)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLLCXOSQLWDHOIH-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.64
Rot. Bonds5

About 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 113279679) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID113279679
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCC(C)NC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O3/c1-4-7(2)13-11(18)14-9(10(16)17)8-5-12-15(3)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLLCXOSQLWDHOIH-UHFFFAOYSA-N
XLogP0.64
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289346
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289072

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 113279679) is 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is CCC(C)NC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is LLCXOSQLWDHOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-7(2)13-11(18)14-9(10(16)17)8-5-12-15(3)6-8/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 113279679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).