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

C14H21ClN2O2 — CID 82319223

IUPAC3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1ccc(Cl)cn1
InChIInChI=1S/C14H21ClN2O2/c1-10(2)6-7-17(9-11(3)14(18)19)13-5-4-12(15)8-16-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYLCLJHFHIUBQQE-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.31
Rot. Bonds7

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

3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid (PubChem CID 82319223) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
PubChem CID82319223
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)c1ccc(Cl)cn1
InChIInChI=1S/C14H21ClN2O2/c1-10(2)6-7-17(9-11(3)14(18)19)13-5-4-12(15)8-16-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYLCLJHFHIUBQQE-UHFFFAOYSA-N
XLogP3.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82320041
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62825947
3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
2-methyl-3-[(5-methyl-2-pyridinyl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82319778
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid (CID 82319223) is 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid is CC(C)CCN(CC(C)C(=O)O)c1ccc(Cl)cn1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid?
The InChIKey is YLCLJHFHIUBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10(2)6-7-17(9-11(3)14(18)19)13-5-4-12(15)8-16-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid?
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid has a molecular weight of 284.79 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82319223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).