(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

C12H19N3O3S2 — CID 104906766

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c1-19-7-6-11(13)12(16)15-8-9-2-4-10(5-3-9)20(14,17)18/h2-5,11H,6-8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m1/s1
InChIKeyWRXGLGALHVSDKQ-LLVKDONJSA-N
MW317.44 g/mol
LogP0.03
Rot. Bonds7

About (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (PubChem CID 104906766) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
PubChem CID104906766
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c1-19-7-6-11(13)12(16)15-8-9-2-4-10(5-3-9)20(14,17)18/h2-5,11H,6-8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m1/s1
InChIKeyWRXGLGALHVSDKQ-LLVKDONJSA-N
XLogP0.03
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide;hydrochloride
CID 142647877
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (CID 104906766) is (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is CSCC[C@@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The InChIKey is WRXGLGALHVSDKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-19-7-6-11(13)12(16)15-8-9-2-4-10(5-3-9)20(14,17)18/h2-5,11H,6-8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide has a molecular weight of 317.44 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 104906766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).