benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate

C19H21NO4 — CID 54200487

IUPACbenzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-23-19(22)17(20)12-14-8-10-16(11-9-14)18(21)24-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,20H2,1H3/t17-/m0/s1
InChIKeyPOWTXVMATKDQBM-KRWDZBQOSA-N
MW327.38 g/mol
LogP2.48
Rot. Bonds7

About benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate

benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate (PubChem CID 54200487) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
PubChem CID54200487
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-23-19(22)17(20)12-14-8-10-16(11-9-14)18(21)24-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,20H2,1H3/t17-/m0/s1
InChIKeyPOWTXVMATKDQBM-KRWDZBQOSA-N
XLogP2.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
benzyl 4-acetylbenzoate
CID 590101
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl benzoate
CID 2345
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate?
The IUPAC name of benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate (CID 54200487) is benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate.
What is the SMILES notation for benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate?
The canonical SMILES for benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate is CCOC(=O)[C@@H](N)Cc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate?
The InChIKey is POWTXVMATKDQBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-23-19(22)17(20)12-14-8-10-16(11-9-14)18(21)24-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,20H2,1H3/t17-/m0/s1.
What are the key properties of benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate?
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 54200487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).