(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid

C5H9BrN2O3 — CID 3036066

IUPAC(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid
SMILESN[C@@H](CNC(=O)CBr)C(=O)O
InChIInChI=1S/C5H9BrN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyTXNAFLOXAUKSGT-VKHMYHEASA-N
MW225.04 g/mol
LogP-1.09
Rot. Bonds4

About (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid

(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid (PubChem CID 3036066) has the molecular formula C5H9BrN2O3 and a molecular weight of 225.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid
PubChem CID3036066
Molecular FormulaC5H9BrN2O3
Molecular Weight225.04 g/mol
Exact Mass223.98
IUPAC Name(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid
SMILESN[C@@H](CNC(=O)CBr)C(=O)O
InChIInChI=1S/C5H9BrN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyTXNAFLOXAUKSGT-VKHMYHEASA-N
XLogP-1.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[(2-bromoacetyl)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

(2S)-2-amino-3-acetamidopropanoic acid
CID 12760440
2-Amino-3-acetamidopropanoic acid
CID 12760439
H-Ala-Beta-Ala-OH
CID 14602335
2-Amino-3-[(2-bromoacetyl)amino]propanoic acid
CID 131759
3-(2-Aminopropanoylamino)propanoic acid
CID 4670733
3-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949364
(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid
CID 90680371
(2R)-3-acetamido-2-aminopropanoic acid
CID 146074264
(2R)-2-amino-3-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 46225594
(2R)-2-amino-3-(2-methylpropanoylamino)propanoic acid
CID 178314048
L-Alanine, 3-((bromoacetyl)amino)-, monohydrobromide
CID 131758
3-(propanoylamino)-L-alanine
CID 10725648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid (CID 3036066) is (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid is N[C@@H](CNC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid?
The InChIKey is TXNAFLOXAUKSGT-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9BrN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid?
(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid has a molecular weight of 225.04 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid is sourced from PubChem (CID 3036066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).