methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate

C20H25NO4 — CID 67575856

IUPACmethyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC[C@@H](C)C(N)C(O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c1-14(19(21)20(23)16-6-4-3-5-7-16)13-25-17-10-8-15(9-11-17)12-18(22)24-2/h3-11,14,19-20,23H,12-13,21H2,1-2H3/t14-,19?,20?/m1/s1
InChIKeyCSHZNAMRBNQXQU-WPUWVODUSA-N
MW343.42 g/mol
LogP2.48
Rot. Bonds8

About methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate

methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate (PubChem CID 67575856) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate
PubChem CID67575856
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC[C@@H](C)C(N)C(O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c1-14(19(21)20(23)16-6-4-3-5-7-16)13-25-17-10-8-15(9-11-17)12-18(22)24-2/h3-11,14,19-20,23H,12-13,21H2,1-2H3/t14-,19?,20?/m1/s1
InChIKeyCSHZNAMRBNQXQU-WPUWVODUSA-N
XLogP2.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083
methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate
CID 151884472
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]phenyl]acetate
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methyl 2-(4-phenylmethoxyphenyl)acetate
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methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
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CID 73333119
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
CID 70496026
CID 172801156
CID 172801156
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
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CID 169157685
carbon dioxide;methyl 2-phenylacetate
CID 159198536
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate (CID 67575856) is methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate is COC(=O)Cc1ccc(OC[C@@H](C)C(N)C(O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate?
The InChIKey is CSHZNAMRBNQXQU-WPUWVODUSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(19(21)20(23)16-6-4-3-5-7-16)13-25-17-10-8-15(9-11-17)12-18(22)24-2/h3-11,14,19-20,23H,12-13,21H2,1-2H3/t14-,19?,20?/m1/s1.
What are the key properties of methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate?
methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate has a molecular weight of 343.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate is sourced from PubChem (CID 67575856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).