(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid

C10H15NO5S — CID 122069045

IUPAC(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)o1
InChIInChI=1S/C10H15NO5S/c1-6(2)9(10(12)13)11-17(14,15)8-5-4-7(3)16-8/h4-6,9,11H,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyLDRLFFQFVBXXMU-VIFPVBQESA-N
MW261.30 g/mol
LogP0.98
Rot. Bonds5

About (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid

(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid (PubChem CID 122069045) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid
PubChem CID122069045
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)o1
InChIInChI=1S/C10H15NO5S/c1-6(2)9(10(12)13)11-17(14,15)8-5-4-7(3)16-8/h4-6,9,11H,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyLDRLFFQFVBXXMU-VIFPVBQESA-N
XLogP0.98
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic 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-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-hydroxy-5-methylfuran-2-sulfonamide
CID 76685198
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid
CID 120660281
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid (CID 122069045) is (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)o1.
What is the InChIKey of (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid?
The InChIKey is LDRLFFQFVBXXMU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO5S/c1-6(2)9(10(12)13)11-17(14,15)8-5-4-7(3)16-8/h4-6,9,11H,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 122069045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).