methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate

C14H18ClNO4 — CID 10709305

IUPACmethyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@@H](C)O)[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-8(17)12(14(19)20-3)13(16-9(2)18)10-4-6-11(15)7-5-10/h4-8,12-13,17H,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1
InChIKeyFNDGMTKPRHIQTA-WQHBLYJGSA-N
MW299.75 g/mol
LogP1.69
Rot. Bonds5

About methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate

methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate (PubChem CID 10709305) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate
PubChem CID10709305
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@@H](C)O)[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-8(17)12(14(19)20-3)13(16-9(2)18)10-4-6-11(15)7-5-10/h4-8,12-13,17H,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1
InChIKeyFNDGMTKPRHIQTA-WQHBLYJGSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate
CID 162402185
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate
CID 11751447
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 2-(4-chlorophenyl)-3-oxopropanoate
CID 54175582
N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]acetamide
CID 67575764

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate (CID 10709305) is methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate is COC(=O)[C@H]([C@@H](C)O)[C@@H](NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate?
The InChIKey is FNDGMTKPRHIQTA-WQHBLYJGSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(17)12(14(19)20-3)13(16-9(2)18)10-4-6-11(15)7-5-10/h4-8,12-13,17H,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate?
methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate has a molecular weight of 299.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 10709305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).