benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

C20H23NO5 — CID 139716314

IUPACbenzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-2-24-19(22)14-25-17-10-8-15(9-11-17)12-18(21)20(23)26-13-16-6-4-3-5-7-16/h3-11,18H,2,12-14,21H2,1H3/t18-/m0/s1
InChIKeyAMQRHPDFDHGBDJ-SFHVURJKSA-N
MW357.41 g/mol
LogP2.24
Rot. Bonds9

About benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (PubChem CID 139716314) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
PubChem CID139716314
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namebenzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-2-24-19(22)14-25-17-10-8-15(9-11-17)12-18(21)20(23)26-13-16-6-4-3-5-7-16/h3-11,18H,2,12-14,21H2,1H3/t18-/m0/s1
InChIKeyAMQRHPDFDHGBDJ-SFHVURJKSA-N
XLogP2.24
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 164714534
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (CID 139716314) is benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is CCOC(=O)COc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The InChIKey is AMQRHPDFDHGBDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-24-19(22)14-25-17-10-8-15(9-11-17)12-18(21)20(23)26-13-16-6-4-3-5-7-16/h3-11,18H,2,12-14,21H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate has a molecular weight of 357.41 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is sourced from PubChem (CID 139716314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).