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

C8H14BrNO3S — CID 23622876

IUPACmethyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCBr)NC(C)=O
InChIInChI=1S/C8H14BrNO3S/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
InChIKeyIWTQNTFCJNYJAZ-ZETCQYMHSA-N
MW284.18 g/mol
LogP0.79
Rot. Bonds6

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

methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate (PubChem CID 23622876) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate
PubChem CID23622876
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Namemethyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCBr)NC(C)=O
InChIInChI=1S/C8H14BrNO3S/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
InChIKeyIWTQNTFCJNYJAZ-ZETCQYMHSA-N
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.79
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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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
S,N-diacetylcysteine monoethyl ester
CID 9837558
Methionine, N-acetyl-, methyl ester
CID 537216
N-Acetyl-S-(2-bromopropyl)-L-cysteine methyl ester
CID 3035363
Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate
CID 187455
Methyl 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
CID 2802548
Methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 594169
L-Cysteine, S-(2-methoxy-2-oxoethyl)-N-(trifluoroacetyl)-, methyl ester
CID 22217201

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate (CID 23622876) is methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate is COC(=O)[C@H](CSCCBr)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate?
The InChIKey is IWTQNTFCJNYJAZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14BrNO3S/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-bromoethylsulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(2-bromoethylsulfanyl)propanoate has a molecular weight of 284.18 g/mol, XLogP of 0.79, 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-bromoethylsulfanyl)propanoate is sourced from PubChem (CID 23622876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).