(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid

C17H19NO4 — CID 135366980

IUPAC(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc([C@@H](N)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C17H19NO4/c1-21-13-6-7-14(16(9-13)22-2)11-4-3-5-12(8-11)15(18)10-17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyLCJAFZWFLZEDOP-HNNXBMFYSA-N
MW301.34 g/mol
LogP2.85
Rot. Bonds6

About (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid

(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 135366980) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID135366980
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc([C@@H](N)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C17H19NO4/c1-21-13-6-7-14(16(9-13)22-2)11-4-3-5-12(8-11)15(18)10-17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyLCJAFZWFLZEDOP-HNNXBMFYSA-N
XLogP2.85
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 135367055
ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
CID 135367087
3-amino-3-[3-(2,4-difluorophenyl)phenyl]propanoic acid
CID 135367202
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3S)-3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366038

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid (CID 135366980) is (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid is COc1ccc(-c2cccc([C@@H](N)CC(=O)O)c2)c(OC)c1.
What is the InChIKey of (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is LCJAFZWFLZEDOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-13-6-7-14(16(9-13)22-2)11-4-3-5-12(8-11)15(18)10-17(19)20/h3-9,15H,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid?
(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135366980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).