(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid

C6H10BrNO3 — CID 6933164

IUPAC(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
SMILESC[C@H](Br)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKeyADQOGAQFIJCUCU-IMJSIDKUSA-N
MW224.05 g/mol
LogP0.36
Rot. Bonds3

About (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid (PubChem CID 6933164) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
PubChem CID6933164
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Name(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
SMILESC[C@H](Br)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKeyADQOGAQFIJCUCU-IMJSIDKUSA-N
XLogP0.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromopropanoylamino)-N-methylpropanamide
CID 107904965
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-[2-(propan-2-ylamino)propanoylamino]propanoic acid
CID 178159250
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydron;pentahydrate
CID 131855428
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid (CID 6933164) is (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid is C[C@H](Br)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid?
The InChIKey is ADQOGAQFIJCUCU-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid has a molecular weight of 224.05 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid is sourced from PubChem (CID 6933164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).