methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate

C22H21NO4 — CID 171238957

IUPACmethyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C22H21NO4/c1-25-22(24)15-19(23)16-12-13-20(26-17-8-4-2-5-9-17)21(14-16)27-18-10-6-3-7-11-18/h2-14,19H,15,23H2,1H3/t19-/m0/s1
InChIKeyQTOVCKGIXMMVCL-IBGZPJMESA-N
MW363.41 g/mol
LogP4.83
Rot. Bonds7

About methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate

methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate (PubChem CID 171238957) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
PubChem CID171238957
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C22H21NO4/c1-25-22(24)15-19(23)16-12-13-20(26-17-8-4-2-5-9-17)21(14-16)27-18-10-6-3-7-11-18/h2-14,19H,15,23H2,1H3/t19-/m0/s1
InChIKeyQTOVCKGIXMMVCL-IBGZPJMESA-N
XLogP4.83
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
CID 171217949
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl (2R)-2-amino-2-(3,4-diphenoxyphenyl)acetate;hydrochloride
CID 171217992
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
(1R)-1-(3,4-diphenoxyphenyl)-2-fluoroethanamine
CID 171217937
(3R)-3-amino-3-(3,4-diphenoxyphenyl)propan-1-ol
CID 171198479
(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
CID 171198482
(1R)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171198444
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171217962

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate (CID 171238957) is methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate?
The InChIKey is QTOVCKGIXMMVCL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21NO4/c1-25-22(24)15-19(23)16-12-13-20(26-17-8-4-2-5-9-17)21(14-16)27-18-10-6-3-7-11-18/h2-14,19H,15,23H2,1H3/t19-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate?
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate has a molecular weight of 363.41 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate is sourced from PubChem (CID 171238957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).