benzyl 2-amino-3-(4-ethoxyphenyl)propanoate

C18H21NO3 — CID 19804808

IUPACbenzyl 2-amino-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CC(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-2-21-16-10-8-14(9-11-16)12-17(19)18(20)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,19H2,1H3
InChIKeySJXVAVSTHKXXHA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.70
Rot. Bonds7

About benzyl 2-amino-3-(4-ethoxyphenyl)propanoate

benzyl 2-amino-3-(4-ethoxyphenyl)propanoate (PubChem CID 19804808) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 2-amino-3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-(4-ethoxyphenyl)propanoate
PubChem CID19804808
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 2-amino-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CC(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-2-21-16-10-8-14(9-11-16)12-17(19)18(20)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,19H2,1H3
InChIKeySJXVAVSTHKXXHA-UHFFFAOYSA-N
XLogP2.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
(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
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
(4-ethoxyphenyl)methyl benzoate
CID 91595481
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(4-ethoxyphenyl)propanoate?
The IUPAC name of benzyl 2-amino-3-(4-ethoxyphenyl)propanoate (CID 19804808) is benzyl 2-amino-3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for benzyl 2-amino-3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for benzyl 2-amino-3-(4-ethoxyphenyl)propanoate is CCOc1ccc(CC(N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-amino-3-(4-ethoxyphenyl)propanoate?
The InChIKey is SJXVAVSTHKXXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-21-16-10-8-14(9-11-16)12-17(19)18(20)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,19H2,1H3.
What are the key properties of benzyl 2-amino-3-(4-ethoxyphenyl)propanoate?
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate has a molecular weight of 299.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 19804808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).