(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid

C18H21NO4 — CID 54555113

IUPAC(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
SMILESCOc1cccc(C[C@H](N)C(=O)O)c1OCCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-16-9-5-8-14(12-15(19)18(20)21)17(16)23-11-10-13-6-3-2-4-7-13/h2-9,15H,10-12,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyZMPUZHVKVZLCSU-HNNXBMFYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds8

About (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid

(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 54555113) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID54555113
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
SMILESCOc1cccc(C[C@H](N)C(=O)O)c1OCCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-22-16-9-5-8-14(12-15(19)18(20)21)17(16)23-11-10-13-6-3-2-4-7-13/h2-9,15H,10-12,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyZMPUZHVKVZLCSU-HNNXBMFYSA-N
XLogP2.27
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
2-amino-3-(2,3-diethoxyphenyl)propanoic acid
CID 170879597
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
1-[3-methoxy-2-(2-phenylethoxy)phenyl]-N-[(2-methylphenyl)methyl]methanamine
CID 54803600
N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]propan-1-amine
CID 70269096
1-[3-methoxy-2-(2-phenylmethoxyethoxy)phenyl]butan-2-amine
CID 112752251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid (CID 54555113) is (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid is COc1cccc(C[C@H](N)C(=O)O)c1OCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is ZMPUZHVKVZLCSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-16-9-5-8-14(12-15(19)18(20)21)17(16)23-11-10-13-6-3-2-4-7-13/h2-9,15H,10-12,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 54555113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).