(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid

C17H19NO4 — CID 54441232

IUPAC(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](N)C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-21-15-9-5-8-13(10-14(18)17(19)20)16(15)22-11-12-6-3-2-4-7-12/h2-9,14H,10-11,18H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWOFPJDJFPVDIQV-AWEZNQCLSA-N
MW301.34 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid

(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid (PubChem CID 54441232) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid
PubChem CID54441232
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](N)C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-21-15-9-5-8-13(10-14(18)17(19)20)16(15)22-11-12-6-3-2-4-7-12/h2-9,14H,10-11,18H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWOFPJDJFPVDIQV-AWEZNQCLSA-N
XLogP2.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid (CID 54441232) is (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid is COc1cccc(C[C@H](N)C(=O)O)c1OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WOFPJDJFPVDIQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-15-9-5-8-13(10-14(18)17(19)20)16(15)22-11-12-6-3-2-4-7-12/h2-9,14H,10-11,18H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid?
(2S)-2-amino-3-(3-methoxy-2-phenylmethoxyphenyl)propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.23, 7 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-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 54441232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).