(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid

C16H16FNO3 — CID 135367087

IUPAC(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(-c2cc(F)cc([C@@H](N)CC(=O)O)c2)c1
InChIInChI=1S/C16H16FNO3/c1-21-14-4-2-3-10(8-14)11-5-12(7-13(17)6-11)15(18)9-16(19)20/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyAAKIGCCTGJHSBG-HNNXBMFYSA-N
MW289.31 g/mol
LogP2.98
Rot. Bonds5

About (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid

(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid (PubChem CID 135367087) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
PubChem CID135367087
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(-c2cc(F)cc([C@@H](N)CC(=O)O)c2)c1
InChIInChI=1S/C16H16FNO3/c1-21-14-4-2-3-10(8-14)11-5-12(7-13(17)6-11)15(18)9-16(19)20/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyAAKIGCCTGJHSBG-HNNXBMFYSA-N
XLogP2.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
ethyl (3S)-3-amino-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
CID 140935488
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135366687
(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
CID 135366980
(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 135367055
3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366581
ethyl 3-amino-3-(3-methoxy-5-phenylphenyl)propanoate
CID 175005569
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid (CID 135367087) is (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid is COc1cccc(-c2cc(F)cc([C@@H](N)CC(=O)O)c2)c1.
What is the InChIKey of (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is AAKIGCCTGJHSBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-21-14-4-2-3-10(8-14)11-5-12(7-13(17)6-11)15(18)9-16(19)20/h2-8,15H,9,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid?
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 289.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135367087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).