(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid

C6H10BrNO4 — CID 87990253

IUPAC(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
SMILESN[C@@H](CCOC(=O)CBr)C(=O)O
InChIInChI=1S/C6H10BrNO4/c7-3-5(9)12-2-1-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1
InChIKeyGZUNBUQWANLZDA-BYPYZUCNSA-N
MW240.05 g/mol
LogP-0.27
Rot. Bonds5

About (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid

(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid (PubChem CID 87990253) has the molecular formula C6H10BrNO4 and a molecular weight of 240.05 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
PubChem CID87990253
Molecular FormulaC6H10BrNO4
Molecular Weight240.05 g/mol
Exact Mass238.98
IUPAC Name(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
SMILESN[C@@H](CCOC(=O)CBr)C(=O)O
InChIInChI=1S/C6H10BrNO4/c7-3-5(9)12-2-1-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1
InChIKeyGZUNBUQWANLZDA-BYPYZUCNSA-N
XLogP-0.27
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.05
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954
(2S)-2-amino-4-oxalooxybutanoic acid
CID 46173773
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
2,5-diamino-5-oxopentanoic acid
CID 738
2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid (CID 87990253) is (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid is N[C@@H](CCOC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid?
The InChIKey is GZUNBUQWANLZDA-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10BrNO4/c7-3-5(9)12-2-1-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid?
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid has a molecular weight of 240.05 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid is sourced from PubChem (CID 87990253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).