methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate

C8H14ClNO3S — CID 23622931

IUPACmethyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCCl)NC(C)=O
InChIInChI=1S/C8H14ClNO3S/c1-6(11)10-7(8(12)13-2)5-14-4-3-9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyKJBPUKJOQNOICM-ZETCQYMHSA-N
MW239.72 g/mol
LogP0.64
Rot. Bonds6

About methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate

methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate (PubChem CID 23622931) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
PubChem CID23622931
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Namemethyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCCl)NC(C)=O
InChIInChI=1S/C8H14ClNO3S/c1-6(11)10-7(8(12)13-2)5-14-4-3-9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyKJBPUKJOQNOICM-ZETCQYMHSA-N
XLogP0.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate (CID 23622931) is methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate is COC(=O)[C@H](CSCCCl)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate?
The InChIKey is KJBPUKJOQNOICM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c1-6(11)10-7(8(12)13-2)5-14-4-3-9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate has a molecular weight of 239.72 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate is sourced from PubChem (CID 23622931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).