3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid

C18H19ClN2O3 — CID 155957471

IUPAC3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid
SMILESCC(C(=O)NC(C)(CC(=O)O)c1cccnc1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12(14-7-3-4-8-15(14)19)17(24)21-18(2,10-16(22)23)13-6-5-9-20-11-13/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAMNQDGCVQMYRSY-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.34
Rot. Bonds6

About 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid

3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid (PubChem CID 155957471) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid
PubChem CID155957471
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid
SMILESCC(C(=O)NC(C)(CC(=O)O)c1cccnc1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12(14-7-3-4-8-15(14)19)17(24)21-18(2,10-16(22)23)13-6-5-9-20-11-13/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAMNQDGCVQMYRSY-UHFFFAOYSA-N
XLogP3.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid?
The IUPAC name of 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid (CID 155957471) is 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid?
The canonical SMILES for 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid is CC(C(=O)NC(C)(CC(=O)O)c1cccnc1)c1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid?
The InChIKey is AMNQDGCVQMYRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(14-7-3-4-8-15(14)19)17(24)21-18(2,10-16(22)23)13-6-5-9-20-11-13/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid?
3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 155957471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).