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

C12H19N3O3S2 — CID 61180691

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S2/c1-19-6-5-11(13)12(16)15-8-9-3-2-4-10(7-9)20(14,17)18/h2-4,7,11H,5-6,8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m0/s1
InChIKeyPWZFZZJHBLBJSC-NSHDSACASA-N
MW317.44 g/mol
LogP0.03
Rot. Bonds7

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

(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide (PubChem CID 61180691) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
PubChem CID61180691
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S2/c1-19-6-5-11(13)12(16)15-8-9-3-2-4-10(7-9)20(14,17)18/h2-4,7,11H,5-6,8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m0/s1
InChIKeyPWZFZZJHBLBJSC-NSHDSACASA-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

(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
3-amino-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731394
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
CID 119298711
5-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]pentanamide
CID 104684174
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
2-cyclopropyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 79506370
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
CID 119285826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide (CID 61180691) is (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide is CSCC[C@H](N)C(=O)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
The InChIKey is PWZFZZJHBLBJSC-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-19-6-5-11(13)12(16)15-8-9-3-2-4-10(7-9)20(14,17)18/h2-4,7,11H,5-6,8,13H2,1H3,(H,15,16)(H2,14,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[(3-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 (2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 61180691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).