(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid

C8H11BrN4O6S — CID 106465762

IUPAC(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11BrN4O6S/c1-13-7(6(9)10-12-13)20(18,19)11-4(8(16)17)2-3-5(14)15/h4,11H,2-3H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyLKPPIMZGULLQLC-BYPYZUCNSA-N
MW371.17 g/mol
LogP-0.83
Rot. Bonds7

About (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid

(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid (PubChem CID 106465762) has the molecular formula C8H11BrN4O6S and a molecular weight of 371.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
PubChem CID106465762
Molecular FormulaC8H11BrN4O6S
Molecular Weight371.17 g/mol
Exact Mass369.96
IUPAC Name(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11BrN4O6S/c1-13-7(6(9)10-12-13)20(18,19)11-4(8(16)17)2-3-5(14)15/h4,11H,2-3H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyLKPPIMZGULLQLC-BYPYZUCNSA-N
XLogP-0.83
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]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

(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 107823966
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
CID 106466120
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106465632
5-bromo-N-hexan-3-yl-3-methyltriazole-4-sulfonamide
CID 103354548
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 106466045
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468442
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid (CID 106465762) is (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid is Cn1nnc(Br)c1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid?
The InChIKey is LKPPIMZGULLQLC-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11BrN4O6S/c1-13-7(6(9)10-12-13)20(18,19)11-4(8(16)17)2-3-5(14)15/h4,11H,2-3H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid?
(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid has a molecular weight of 371.17 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 106465762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).