2-bromopropanoyl (2S)-2-aminopropanoate

C6H10BrNO3 — CID 87794605

IUPAC2-bromopropanoyl (2S)-2-aminopropanoate
SMILESCC(Br)C(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C6H10BrNO3/c1-3(7)5(9)11-6(10)4(2)8/h3-4H,8H2,1-2H3/t3?,4-/m0/s1
InChIKeyCITIBUFNBUTKAW-BKLSDQPFSA-N
MW224.05 g/mol
LogP0.19
Rot. Bonds2

About 2-bromopropanoyl (2S)-2-aminopropanoate

2-bromopropanoyl (2S)-2-aminopropanoate (PubChem CID 87794605) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is 2-bromopropanoyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2-bromopropanoyl (2S)-2-aminopropanoate
PubChem CID87794605
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Name2-bromopropanoyl (2S)-2-aminopropanoate
SMILESCC(Br)C(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C6H10BrNO3/c1-3(7)5(9)11-6(10)4(2)8/h3-4H,8H2,1-2H3/t3?,4-/m0/s1
InChIKeyCITIBUFNBUTKAW-BKLSDQPFSA-N
XLogP0.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoyl (2S)-2-aminopropanoate?
The IUPAC name of 2-bromopropanoyl (2S)-2-aminopropanoate (CID 87794605) is 2-bromopropanoyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2-bromopropanoyl (2S)-2-aminopropanoate?
The canonical SMILES for 2-bromopropanoyl (2S)-2-aminopropanoate is CC(Br)C(=O)OC(=O)[C@H](C)N.
What is the InChIKey of 2-bromopropanoyl (2S)-2-aminopropanoate?
The InChIKey is CITIBUFNBUTKAW-BKLSDQPFSA-N. The full InChI is InChI=1S/C6H10BrNO3/c1-3(7)5(9)11-6(10)4(2)8/h3-4H,8H2,1-2H3/t3?,4-/m0/s1.
What are the key properties of 2-bromopropanoyl (2S)-2-aminopropanoate?
2-bromopropanoyl (2S)-2-aminopropanoate has a molecular weight of 224.05 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoyl (2S)-2-aminopropanoate is sourced from PubChem (CID 87794605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).