2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H22N4O4 — CID 115289346

IUPAC2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOCC(NC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)C
InChIInChI=1S/C13H22N4O4/c1-8(2)10(7-21-4)15-13(20)16-11(12(18)19)9-5-14-17(3)6-9/h5-6,8,10-11H,7H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyPAIUSGVWRASSPT-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.52
Rot. Bonds7

About 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289346) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289346
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOCC(NC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)C
InChIInChI=1S/C13H22N4O4/c1-8(2)10(7-21-4)15-13(20)16-11(12(18)19)9-5-14-17(3)6-9/h5-6,8,10-11H,7H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyPAIUSGVWRASSPT-UHFFFAOYSA-N
XLogP0.52
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289236
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289346) is 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is COCC(NC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is PAIUSGVWRASSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(2)10(7-21-4)15-13(20)16-11(12(18)19)9-5-14-17(3)6-9/h5-6,8,10-11H,7H2,1-4H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 298.34 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).