methyl (2S)-2-acetamido-2-bromoacetate

C5H8BrNO3 — CID 119096674

IUPACmethyl (2S)-2-acetamido-2-bromoacetate
SMILESCOC(=O)[C@H](Br)NC(C)=O
InChIInChI=1S/C5H8BrNO3/c1-3(8)7-4(6)5(9)10-2/h4H,1-2H3,(H,7,8)/t4-/m1/s1
InChIKeyKSZHSFGLKWPVDA-SCSAIBSYSA-N
MW210.03 g/mol
LogP0.02
Rot. Bonds2

About methyl (2S)-2-acetamido-2-bromoacetate

methyl (2S)-2-acetamido-2-bromoacetate (PubChem CID 119096674) has the molecular formula C5H8BrNO3 and a molecular weight of 210.03 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-2-bromoacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-2-bromoacetate
PubChem CID119096674
Molecular FormulaC5H8BrNO3
Molecular Weight210.03 g/mol
Exact Mass208.97
IUPAC Namemethyl (2S)-2-acetamido-2-bromoacetate
SMILESCOC(=O)[C@H](Br)NC(C)=O
InChIInChI=1S/C5H8BrNO3/c1-3(8)7-4(6)5(9)10-2/h4H,1-2H3,(H,7,8)/t4-/m1/s1
InChIKeyKSZHSFGLKWPVDA-SCSAIBSYSA-N
XLogP0.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl acetamidoacetate
CID 74702
Methyl 2-acetamidoacetate
CID 517966
Ethyl (2-bromopropionamido)acetate
CID 146989
N-(Bromoacetyl)glycine, ethyl ester
CID 96555
2-bromo-N-(2-methoxyethyl)acetamide
CID 10352643
N-(Bromoacetyl)glycine
CID 12908896
Ethyl 2-acetamido-2-bromoacetate
CID 13082363
Methyl 2-acetamido-2-bromoacetate
CID 15610113
Bromoacetylglycine methyl ester
CID 59900864
N-bromoacetylalanine ethyl ester
CID 93817109
Methyl 2-bromo-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 85743065
2-bromo-N-(2-ethoxyethyl)acetamide
CID 10420626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-2-bromoacetate?
The IUPAC name of methyl (2S)-2-acetamido-2-bromoacetate (CID 119096674) is methyl (2S)-2-acetamido-2-bromoacetate.
What is the SMILES notation for methyl (2S)-2-acetamido-2-bromoacetate?
The canonical SMILES for methyl (2S)-2-acetamido-2-bromoacetate is COC(=O)[C@H](Br)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-2-bromoacetate?
The InChIKey is KSZHSFGLKWPVDA-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8BrNO3/c1-3(8)7-4(6)5(9)10-2/h4H,1-2H3,(H,7,8)/t4-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-2-bromoacetate?
methyl (2S)-2-acetamido-2-bromoacetate has a molecular weight of 210.03 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-2-bromoacetate is sourced from PubChem (CID 119096674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).