(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid

C16H17ClN2O3 — CID 57391109

IUPAC(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2ccccn2)c1
InChIInChI=1S/C16H17ClN2O3/c17-14-5-4-11(12(9-18)8-16(20)21)7-15(14)22-10-13-3-1-2-6-19-13/h1-7,12H,8-10,18H2,(H,20,21)/t12-/m0/s1
InChIKeyFVABGZPHEGQAJK-LBPRGKRZSA-N
MW320.78 g/mol
LogP2.83
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid (PubChem CID 57391109) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid
PubChem CID57391109
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2ccccn2)c1
InChIInChI=1S/C16H17ClN2O3/c17-14-5-4-11(12(9-18)8-16(20)21)7-15(14)22-10-13-3-1-2-6-19-13/h1-7,12H,8-10,18H2,(H,20,21)/t12-/m0/s1
InChIKeyFVABGZPHEGQAJK-LBPRGKRZSA-N
XLogP2.83
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid (CID 57391109) is (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2ccccn2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid?
The InChIKey is FVABGZPHEGQAJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c17-14-5-4-11(12(9-18)8-16(20)21)7-15(14)22-10-13-3-1-2-6-19-13/h1-7,12H,8-10,18H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid has a molecular weight of 320.78 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid is sourced from PubChem (CID 57391109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).