3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid

C16H17ClN2O2 — CID 82317349

IUPAC3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccccc1)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-12(16(20)21)10-19(11-13-5-3-2-4-6-13)15-8-7-14(17)9-18-15/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyOAANFRVHCYCUIM-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.46
Rot. Bonds6

About 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid

3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82317349) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82317349
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccccc1)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-12(16(20)21)10-19(11-13-5-3-2-4-6-13)15-8-7-14(17)9-18-15/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyOAANFRVHCYCUIM-UHFFFAOYSA-N
XLogP3.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82317349) is 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid is CC(CN(Cc1ccccc1)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is OAANFRVHCYCUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12(16(20)21)10-19(11-13-5-3-2-4-6-13)15-8-7-14(17)9-18-15/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 304.78 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82317349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).