ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate

C19H20BrNO5 — CID 175720445

IUPACethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO5/c1-2-24-18(22)17(21)11-13-7-9-15(10-8-13)26-19(23)25-12-14-5-3-4-6-16(14)20/h3-10,17H,2,11-12,21H2,1H3/t17-/m0/s1
InChIKeyULYUOECZMMWZHM-KRWDZBQOSA-N
MW422.28 g/mol
LogP3.60
Rot. Bonds7

About ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate (PubChem CID 175720445) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
PubChem CID175720445
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Nameethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO5/c1-2-24-18(22)17(21)11-13-7-9-15(10-8-13)26-19(23)25-12-14-5-3-4-6-16(14)20/h3-10,17H,2,11-12,21H2,1H3/t17-/m0/s1
InChIKeyULYUOECZMMWZHM-KRWDZBQOSA-N
XLogP3.60
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate (CID 175720445) is ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(OC(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate?
The InChIKey is ULYUOECZMMWZHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-2-24-18(22)17(21)11-13-7-9-15(10-8-13)26-19(23)25-12-14-5-3-4-6-16(14)20/h3-10,17H,2,11-12,21H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate has a molecular weight of 422.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 175720445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).