methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate

C13H13Cl2NO4 — CID 53235822

IUPACmethyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H13Cl2NO4/c1-7(17)16-11(13(19)20-2)6-12(18)8-3-4-9(14)10(15)5-8/h3-5,11H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyUMLHLKDIWLHHQM-NSHDSACASA-N
MW318.16 g/mol
LogP2.24
Rot. Bonds5

About methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate

methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate (PubChem CID 53235822) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate
PubChem CID53235822
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namemethyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H13Cl2NO4/c1-7(17)16-11(13(19)20-2)6-12(18)8-3-4-9(14)10(15)5-8/h3-5,11H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyUMLHLKDIWLHHQM-NSHDSACASA-N
XLogP2.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate (CID 53235822) is methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate is COC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The InChIKey is UMLHLKDIWLHHQM-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-7(17)16-11(13(19)20-2)6-12(18)8-3-4-9(14)10(15)5-8/h3-5,11H,6H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate?
methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate has a molecular weight of 318.16 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-(3,4-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 53235822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).