2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C11H18N4O3 — CID 115288293

IUPAC2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)NC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)14-10(18)13-8(9(16)17)7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyQHFFXPPJORDLQR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.64
Rot. Bonds3

About 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288293) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288293
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)NC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)14-10(18)13-8(9(16)17)7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyQHFFXPPJORDLQR-UHFFFAOYSA-N
XLogP0.64
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
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-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
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-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288293) is 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)NC(C)(C)C)C(=O)O)cn1.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is QHFFXPPJORDLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)14-10(18)13-8(9(16)17)7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).