2-bromoethyl (2S)-2-amino-3-phenylpropanoate

C11H14BrNO2 — CID 14217156

IUPAC2-bromoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCBr
InChIInChI=1S/C11H14BrNO2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1
InChIKeyHBPORGIGHATFTI-JTQLQIEISA-N
MW272.14 g/mol
LogP1.49
Rot. Bonds5

About 2-bromoethyl (2S)-2-amino-3-phenylpropanoate

2-bromoethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 14217156) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-bromoethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-bromoethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID14217156
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-bromoethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCBr
InChIInChI=1S/C11H14BrNO2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1
InChIKeyHBPORGIGHATFTI-JTQLQIEISA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70619244
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-bromoethyl (2S)-2-amino-3-phenylpropanoate (CID 14217156) is 2-bromoethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-bromoethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-bromoethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCCBr.
What is the InChIKey of 2-bromoethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is HBPORGIGHATFTI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1.
What are the key properties of 2-bromoethyl (2S)-2-amino-3-phenylpropanoate?
2-bromoethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 272.14 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 14217156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).