(2S)-2-(bromoamino)pentanedioic acid

C5H8BrNO4 — CID 54027690

IUPAC(2S)-2-(bromoamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NBr)C(=O)O
InChIInChI=1S/C5H8BrNO4/c6-7-3(5(10)11)1-2-4(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyLDJMFNCTIAGUDA-VKHMYHEASA-N
MW226.03 g/mol
LogP0.20
Rot. Bonds5

About (2S)-2-(bromoamino)pentanedioic acid

(2S)-2-(bromoamino)pentanedioic acid (PubChem CID 54027690) has the molecular formula C5H8BrNO4 and a molecular weight of 226.03 g/mol. Its IUPAC name is (2S)-2-(bromoamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(bromoamino)pentanedioic acid
PubChem CID54027690
Molecular FormulaC5H8BrNO4
Molecular Weight226.03 g/mol
Exact Mass224.96
IUPAC Name(2S)-2-(bromoamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NBr)C(=O)O
InChIInChI=1S/C5H8BrNO4/c6-7-3(5(10)11)1-2-4(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyLDJMFNCTIAGUDA-VKHMYHEASA-N
XLogP0.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(bromoamino)pentanedioic 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

azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(2S)-2-[2-(carboxymethyl)hydrazinyl]pentanedioic acid
CID 54566164
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
CID 54314797
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromoamino)pentanedioic acid?
The IUPAC name of (2S)-2-(bromoamino)pentanedioic acid (CID 54027690) is (2S)-2-(bromoamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(bromoamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(bromoamino)pentanedioic acid is O=C(O)CC[C@H](NBr)C(=O)O.
What is the InChIKey of (2S)-2-(bromoamino)pentanedioic acid?
The InChIKey is LDJMFNCTIAGUDA-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8BrNO4/c6-7-3(5(10)11)1-2-4(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-2-(bromoamino)pentanedioic acid?
(2S)-2-(bromoamino)pentanedioic acid has a molecular weight of 226.03 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromoamino)pentanedioic acid is sourced from PubChem (CID 54027690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).