2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid

C12H18N4O4 — CID 65301891

IUPAC2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)NC(=O)CC(C)(C)C(=O)O)cn1
InChIInChI=1S/C12H18N4O4/c1-12(2,10(18)19)4-9(17)15-11(20)13-5-8-6-14-16(3)7-8/h6-7H,4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyOMPSIHBYGXYWDC-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.25
Rot. Bonds5

About 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 65301891) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID65301891
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)NC(=O)CC(C)(C)C(=O)O)cn1
InChIInChI=1S/C12H18N4O4/c1-12(2,10(18)19)4-9(17)15-11(20)13-5-8-6-14-16(3)7-8/h6-7H,4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyOMPSIHBYGXYWDC-UHFFFAOYSA-N
XLogP0.25
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 65265166
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2-(ethylamino)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 62836683
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
2-[1-(methylamino)cyclohexyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 65242126
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505194
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 65301891) is 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid is Cn1cc(CNC(=O)NC(=O)CC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is OMPSIHBYGXYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,10(18)19)4-9(17)15-11(20)13-5-8-6-14-16(3)7-8/h6-7H,4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20).
What are the key properties of 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65301891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).