ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride

C18H21Cl2NO3 — CID 70109180

IUPACethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C18H20ClNO3.ClH/c1-2-22-18(21)17(20)11-13-5-9-16(10-6-13)23-12-14-3-7-15(19)8-4-14;/h3-10,17H,2,11-12,20H2,1H3;1H/t17-;/m0./s1
InChIKeyPRFCGLKAQNVZBC-LMOVPXPDSA-N
MW370.28 g/mol
LogP3.77
Rot. Bonds7

About ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride

ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride (PubChem CID 70109180) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
PubChem CID70109180
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Nameethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C18H20ClNO3.ClH/c1-2-22-18(21)17(20)11-13-5-9-16(10-6-13)23-12-14-3-7-15(19)8-4-14;/h3-10,17H,2,11-12,20H2,1H3;1H/t17-;/m0./s1
InChIKeyPRFCGLKAQNVZBC-LMOVPXPDSA-N
XLogP3.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride (CID 70109180) is ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccc(OCc2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride?
The InChIKey is PRFCGLKAQNVZBC-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H20ClNO3.ClH/c1-2-22-18(21)17(20)11-13-5-9-16(10-6-13)23-12-14-3-7-15(19)8-4-14;/h3-10,17H,2,11-12,20H2,1H3;1H/t17-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride?
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride has a molecular weight of 370.28 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 70109180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).