(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid

C17H19ClN2O3 — CID 57394613

IUPAC(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid
SMILESC[C@H](Oc1cc([C@H](CN)CC(=O)O)ccc1Cl)c1ccncc1
InChIInChI=1S/C17H19ClN2O3/c1-11(12-4-6-20-7-5-12)23-16-8-13(2-3-15(16)18)14(10-19)9-17(21)22/h2-8,11,14H,9-10,19H2,1H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyKREVCTDGBBGMPI-FZMZJTMJSA-N
MW334.80 g/mol
LogP3.39
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid (PubChem CID 57394613) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid
PubChem CID57394613
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid
SMILESC[C@H](Oc1cc([C@H](CN)CC(=O)O)ccc1Cl)c1ccncc1
InChIInChI=1S/C17H19ClN2O3/c1-11(12-4-6-20-7-5-12)23-16-8-13(2-3-15(16)18)14(10-19)9-17(21)22/h2-8,11,14H,9-10,19H2,1H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyKREVCTDGBBGMPI-FZMZJTMJSA-N
XLogP3.39
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.39
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-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid (CID 57394613) is (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid is C[C@H](Oc1cc([C@H](CN)CC(=O)O)ccc1Cl)c1ccncc1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid?
The InChIKey is KREVCTDGBBGMPI-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-11(12-4-6-20-7-5-12)23-16-8-13(2-3-15(16)18)14(10-19)9-17(21)22/h2-8,11,14H,9-10,19H2,1H3,(H,21,22)/t11-,14-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-3-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid has a molecular weight of 334.80 g/mol, XLogP of 3.39, 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-[(1S)-1-pyridin-4-ylethoxy]phenyl]butanoic acid is sourced from PubChem (CID 57394613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).