(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid

C11H16ClN3O3 — CID 119369224

IUPAC(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H16ClN3O3/c1-7(2)10(11(17)18)14-9(16)3-4-15-6-8(12)5-13-15/h5-7,10H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyFDIPPYXRRGHHTI-SNVBAGLBSA-N
MW273.72 g/mol
LogP1.15
Rot. Bonds6

About (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 119369224) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID119369224
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H16ClN3O3/c1-7(2)10(11(17)18)14-9(16)3-4-15-6-8(12)5-13-15/h5-7,10H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyFDIPPYXRRGHHTI-SNVBAGLBSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid (CID 119369224) is (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCn1cc(Cl)cn1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is FDIPPYXRRGHHTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-7(2)10(11(17)18)14-9(16)3-4-15-6-8(12)5-13-15/h5-7,10H,3-4H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119369224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).