methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate

C16H19NO3S — CID 102288966

IUPACmethyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@@H](N)[C@@H](c1ccc(OC)cc1)c1ccc(C)s1
InChIInChI=1S/C16H19NO3S/c1-10-4-9-13(21-10)14(15(17)16(18)20-3)11-5-7-12(19-2)8-6-11/h4-9,14-15H,17H2,1-3H3/t14-,15-/m0/s1
InChIKeyXHNSBCHXHJRXNV-GJZGRUSLSA-N
MW305.40 g/mol
LogP2.70
Rot. Bonds5

About methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate

methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate (PubChem CID 102288966) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate
PubChem CID102288966
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@@H](N)[C@@H](c1ccc(OC)cc1)c1ccc(C)s1
InChIInChI=1S/C16H19NO3S/c1-10-4-9-13(21-10)14(15(17)16(18)20-3)11-5-7-12(19-2)8-6-11/h4-9,14-15H,17H2,1-3H3/t14-,15-/m0/s1
InChIKeyXHNSBCHXHJRXNV-GJZGRUSLSA-N
XLogP2.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-methoxyphenoxy)-2-(5-methylthiophen-2-yl)propanoate
CID 117241124
(S)-(4-methoxyphenyl)-(5-methylthiophen-2-yl)methanol
CID 40535084
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
N-[1-(4-methoxyphenyl)-2-methylpropyl]-5-methylthiophene-2-carboxamide
CID 60605702
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420
2-amino-2-(4-methoxyphenyl)acetamide
CID 14569003
(2S)-2-amino-2-(4-methoxyphenyl)acetamide
CID 54341108
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
CID 88961149
CID 88961149
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate?
The IUPAC name of methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate (CID 102288966) is methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate is COC(=O)[C@@H](N)[C@@H](c1ccc(OC)cc1)c1ccc(C)s1.
What is the InChIKey of methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate?
The InChIKey is XHNSBCHXHJRXNV-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-4-9-13(21-10)14(15(17)16(18)20-3)11-5-7-12(19-2)8-6-11/h4-9,14-15H,17H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate?
methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate has a molecular weight of 305.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate is sourced from PubChem (CID 102288966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).