3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

C9H14N4O4 — CID 54982227

IUPAC3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-5(14)7(8(15)16)13-9(17)10-2-6-3-11-12-4-6/h3-5,7,14H,2H2,1H3,(H,11,12)(H,15,16)(H2,10,13,17)
InChIKeyMBUNCBNYLKWCPC-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.96
Rot. Bonds5

About 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54982227) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID54982227
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-5(14)7(8(15)16)13-9(17)10-2-6-3-11-12-4-6/h3-5,7,14H,2H2,1H3,(H,11,12)(H,15,16)(H2,10,13,17)
InChIKeyMBUNCBNYLKWCPC-UHFFFAOYSA-N
XLogP-0.96
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (CID 54982227) is 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is CC(O)C(NC(=O)NCc1cn[nH]c1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is MBUNCBNYLKWCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-5(14)7(8(15)16)13-9(17)10-2-6-3-11-12-4-6/h3-5,7,14H,2H2,1H3,(H,11,12)(H,15,16)(H2,10,13,17).
What are the key properties of 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54982227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).