[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate

C18H21NO3 — CID 176827947

IUPAC[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
SMILESCc1ccc(COc2ccc(COC(=O)[C@@H](C)N)cc2)cc1
InChIInChI=1S/C18H21NO3/c1-13-3-5-15(6-4-13)11-21-17-9-7-16(8-10-17)12-22-18(20)14(2)19/h3-10,14H,11-12,19H2,1-2H3/t14-/m1/s1
InChIKeyVXBYKHADLGZADO-CQSZACIVSA-N
MW299.37 g/mol
LogP2.96
Rot. Bonds6

About [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate

[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate (PubChem CID 176827947) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
PubChem CID176827947
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
SMILESCc1ccc(COc2ccc(COC(=O)[C@@H](C)N)cc2)cc1
InChIInChI=1S/C18H21NO3/c1-13-3-5-15(6-4-13)11-21-17-9-7-16(8-10-17)12-22-18(20)14(2)19/h3-10,14H,11-12,19H2,1-2H3/t14-/m1/s1
InChIKeyVXBYKHADLGZADO-CQSZACIVSA-N
XLogP2.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
4-[4-[(4-methylphenyl)methoxy]phenyl]butan-2-amine
CID 43184619
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
3-amino-N-[1-[4-[(4-methylphenyl)methoxy]phenyl]propan-2-yl]butanamide
CID 119771338
benzyl (2S)-2-aminopropanoate
CID 726858
2-amino-N-[1-[4-[(4-methylphenyl)methoxy]phenyl]propan-2-yl]acetamide;hydrochloride
CID 119316433
2-[4-[(4-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350241

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate?
The IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate (CID 176827947) is [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate.
What is the SMILES notation for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate?
The canonical SMILES for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate is Cc1ccc(COc2ccc(COC(=O)[C@@H](C)N)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate?
The InChIKey is VXBYKHADLGZADO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-3-5-15(6-4-13)11-21-17-9-7-16(8-10-17)12-22-18(20)14(2)19/h3-10,14H,11-12,19H2,1-2H3/t14-/m1/s1.
What are the key properties of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate?
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate has a molecular weight of 299.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate is sourced from PubChem (CID 176827947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).