methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

C17H20ClNO3 — CID 12616037

IUPACmethyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
InChIKeyIQKXGACPIPNLEL-NTISSMGPSA-N
MW321.80 g/mol
LogP2.73
Rot. Bonds6

About methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (PubChem CID 12616037) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
PubChem CID12616037
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
InChIKeyIQKXGACPIPNLEL-NTISSMGPSA-N
XLogP2.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 92859
3',5',3-Triiodothyronine
CID 644280
D-Triiodothyronine
CID 71212
DL-Triiodothyronine
CID 861
O-Methyl-L-Tyrosine
CID 2723935
Talibegron Hydrochloride
CID 158793
L-Thyronine
CID 5461103
3,3'-Diiodo-L-thyronine
CID 107564
3,3'-Diiodothyronine
CID 65559
DL-3,3',5'-Triiodothyronine
CID 22069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (CID 12616037) is methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The InChIKey is IQKXGACPIPNLEL-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 12616037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).