(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride

C12H20ClN3O3S — CID 119263313

IUPAC(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C12H19N3O3S.ClH/c1-8(2)11(13)12(16)15-7-9-3-5-10(6-4-9)19(14,17)18;/h3-6,8,11H,7,13H2,1-2H3,(H,15,16)(H2,14,17,18);1H/t11-;/m0./s1
InChIKeyFRWNJXJIBSGOFK-MERQFXBCSA-N
MW321.83 g/mol
LogP0.36
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride (PubChem CID 119263313) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
PubChem CID119263313
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C12H19N3O3S.ClH/c1-8(2)11(13)12(16)15-7-9-3-5-10(6-4-9)19(14,17)18;/h3-6,8,11H,7,13H2,1-2H3,(H,15,16)(H2,14,17,18);1H/t11-;/m0./s1
InChIKeyFRWNJXJIBSGOFK-MERQFXBCSA-N
XLogP0.36
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119835831
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride (CID 119263313) is (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride?
The InChIKey is FRWNJXJIBSGOFK-MERQFXBCSA-N. The full InChI is InChI=1S/C12H19N3O3S.ClH/c1-8(2)11(13)12(16)15-7-9-3-5-10(6-4-9)19(14,17)18;/h3-6,8,11H,7,13H2,1-2H3,(H,15,16)(H2,14,17,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119263313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).