[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C22H27N3O6S2 — CID 41235844

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H27N3O6S2/c1-3-19(21(27)24-16-9-11-17(12-10-16)33(23,29)30)31-22(28)18(13-14-32-2)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)(H2,23,29,30)/t18-,19-/m0/s1
InChIKeySJJHJPKLIXLVHQ-OALUTQOASA-N
MW493.61 g/mol
LogP2.15
Rot. Bonds11

About [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 41235844) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID41235844
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H27N3O6S2/c1-3-19(21(27)24-16-9-11-17(12-10-16)33(23,29)30)31-22(28)18(13-14-32-2)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)(H2,23,29,30)/t18-,19-/m0/s1
InChIKeySJJHJPKLIXLVHQ-OALUTQOASA-N
XLogP2.15
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567592
[(2R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567727
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7323598
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 42587235
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 41235844) is [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is SJJHJPKLIXLVHQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-3-19(21(27)24-16-9-11-17(12-10-16)33(23,29)30)31-22(28)18(13-14-32-2)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)(H2,23,29,30)/t18-,19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 493.61 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 41235844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).