methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate

C12H14ClNO5 — CID 15484499

IUPACmethyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5/c1-6(15)14-10(12(18)19-2)11(17)7-3-4-9(16)8(13)5-7/h3-5,10-11,16-17H,1-2H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyXLCBJFTVDUGTIZ-GHMZBOCLSA-N
MW287.70 g/mol
LogP0.76
Rot. Bonds4

About methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate

methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate (PubChem CID 15484499) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
PubChem CID15484499
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Namemethyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5/c1-6(15)14-10(12(18)19-2)11(17)7-3-4-9(16)8(13)5-7/h3-5,10-11,16-17H,1-2H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyXLCBJFTVDUGTIZ-GHMZBOCLSA-N
XLogP0.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate (CID 15484499) is methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate is COC(=O)[C@H](NC(C)=O)[C@H](O)c1ccc(O)c(Cl)c1.
What is the InChIKey of methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is XLCBJFTVDUGTIZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-6(15)14-10(12(18)19-2)11(17)7-3-4-9(16)8(13)5-7/h3-5,10-11,16-17H,1-2H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 287.70 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 15484499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).