(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

C9H13BrN4O6S — CID 107823966

IUPAC(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C9H13BrN4O6S/c1-14-8(7(10)11-13-14)21(18,19)12-5(9(16)17)3-4-6(15)20-2/h5,12H,3-4H2,1-2H3,(H,16,17)/t5-/m1/s1
InChIKeyOEVVXFCRUMVQLD-RXMQYKEDSA-N
MW385.20 g/mol
LogP-0.74
Rot. Bonds7

About (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107823966) has the molecular formula C9H13BrN4O6S and a molecular weight of 385.20 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107823966
Molecular FormulaC9H13BrN4O6S
Molecular Weight385.20 g/mol
Exact Mass383.97
IUPAC Name(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C9H13BrN4O6S/c1-14-8(7(10)11-13-14)21(18,19)12-5(9(16)17)3-4-6(15)20-2/h5,12H,3-4H2,1-2H3,(H,16,17)/t5-/m1/s1
InChIKeyOEVVXFCRUMVQLD-RXMQYKEDSA-N
XLogP-0.74
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic 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-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
CID 106465762
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
CID 106466120
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106465632
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 106466045
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (CID 107823966) is (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NS(=O)(=O)c1c(Br)nnn1C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is OEVVXFCRUMVQLD-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H13BrN4O6S/c1-14-8(7(10)11-13-14)21(18,19)12-5(9(16)17)3-4-6(15)20-2/h5,12H,3-4H2,1-2H3,(H,16,17)/t5-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 385.20 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107823966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).