3-amino-3-bromopropanoic acid

C3H6BrNO2 — CID 88756244

IUPAC3-amino-3-bromopropanoic acid
SMILESNC(Br)CC(=O)O
InChIInChI=1S/C3H6BrNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7)
InChIKeyGQPYSOWXMKPMOS-UHFFFAOYSA-N
MW167.99 g/mol
LogP0.14
Rot. Bonds2

About 3-amino-3-bromopropanoic acid

3-amino-3-bromopropanoic acid (PubChem CID 88756244) has the molecular formula C3H6BrNO2 and a molecular weight of 167.99 g/mol. Its IUPAC name is 3-amino-3-bromopropanoic acid.

Molecular Properties

Compound Name3-amino-3-bromopropanoic acid
PubChem CID88756244
Molecular FormulaC3H6BrNO2
Molecular Weight167.99 g/mol
Exact Mass166.96
IUPAC Name3-amino-3-bromopropanoic acid
SMILESNC(Br)CC(=O)O
InChIInChI=1S/C3H6BrNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7)
InChIKeyGQPYSOWXMKPMOS-UHFFFAOYSA-N
XLogP0.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.99
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2S)-2,3-diaminopentanedioic acid;dihydrochloride
CID 156620465
3-bromo-3-fluoropropanoic acid
CID 10986714
(2R)-2-bromobutanedioic acid
CID 6995506
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-bromopropanoic acid?
The IUPAC name of 3-amino-3-bromopropanoic acid (CID 88756244) is 3-amino-3-bromopropanoic acid.
What is the SMILES notation for 3-amino-3-bromopropanoic acid?
The canonical SMILES for 3-amino-3-bromopropanoic acid is NC(Br)CC(=O)O.
What is the InChIKey of 3-amino-3-bromopropanoic acid?
The InChIKey is GQPYSOWXMKPMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7).
What are the key properties of 3-amino-3-bromopropanoic acid?
3-amino-3-bromopropanoic acid has a molecular weight of 167.99 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-bromopropanoic acid is sourced from PubChem (CID 88756244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).