(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

C11H18N4O3 — CID 54982133

IUPAC(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)15-10(18)12-4-7-5-13-14-6-7/h5-6,8H,4H2,1-3H3,(H,13,14)(H,16,17)(H2,12,15,18)/t8-/m1/s1
InChIKeyOHUKCEYZYQQJPU-MRVPVSSYSA-N
MW254.29 g/mol
LogP0.71
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54982133) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID54982133
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)15-10(18)12-4-7-5-13-14-6-7/h5-6,8H,4H2,1-3H3,(H,13,14)(H,16,17)(H2,12,15,18)/t8-/m1/s1
InChIKeyOHUKCEYZYQQJPU-MRVPVSSYSA-N
XLogP0.71
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (CID 54982133) is (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is OHUKCEYZYQQJPU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)15-10(18)12-4-7-5-13-14-6-7/h5-6,8H,4H2,1-3H3,(H,13,14)(H,16,17)(H2,12,15,18)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).