2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid

C20H25NO4 — CID 170879741

IUPAC2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25NO4/c1-13(2)15-5-7-17(8-6-15)25-12-16-10-14(4-9-19(16)24-3)11-18(21)20(22)23/h4-10,13,18H,11-12,21H2,1-3H3,(H,22,23)
InChIKeyUXZDVGWDQSLTGU-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.35
Rot. Bonds8

About 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid

2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid (PubChem CID 170879741) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid
PubChem CID170879741
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25NO4/c1-13(2)15-5-7-17(8-6-15)25-12-16-10-14(4-9-19(16)24-3)11-18(21)20(22)23/h4-10,13,18H,11-12,21H2,1-3H3,(H,22,23)
InChIKeyUXZDVGWDQSLTGU-UHFFFAOYSA-N
XLogP3.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]propanoic acid
CID 170879962
methyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170883906
ethyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170885406
1-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]propan-2-amine
CID 170864749
4-[(2-methoxy-5-propan-2-ylphenyl)methoxy]aniline
CID 82354174
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
CID 170883870
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
ethyl 2-amino-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]propanoate
CID 170885623
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid (CID 170879741) is 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid is COc1ccc(CC(N)C(=O)O)cc1COc1ccc(C(C)C)cc1.
What is the InChIKey of 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is UXZDVGWDQSLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(2)15-5-7-17(8-6-15)25-12-16-10-14(4-9-19(16)24-3)11-18(21)20(22)23/h4-10,13,18H,11-12,21H2,1-3H3,(H,22,23).
What are the key properties of 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid?
2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 170879741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).