methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate

C27H30N2O6S2 — CID 562514

IUPACmethyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O6S2/c1-19-8-14-23(15-9-19)37(33,34)29-24(16-20-10-12-22(30)13-11-20)26(31)28-25(27(32)35-2)18-36-17-21-6-4-3-5-7-21/h3-15,24-25,29-30H,16-18H2,1-2H3,(H,28,31)
InChIKeyNTJDSALBNYZTES-UHFFFAOYSA-N
MW542.68 g/mol
LogP3.18
Rot. Bonds12

About methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate

methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate (PubChem CID 562514) has the molecular formula C27H30N2O6S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
PubChem CID562514
Molecular FormulaC27H30N2O6S2
Molecular Weight542.68 g/mol
Exact Mass542.15
IUPAC Namemethyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O6S2/c1-19-8-14-23(15-9-19)37(33,34)29-24(16-20-10-12-22(30)13-11-20)26(31)28-25(27(32)35-2)18-36-17-21-6-4-3-5-7-21/h3-15,24-25,29-30H,16-18H2,1-2H3,(H,28,31)
InChIKeyNTJDSALBNYZTES-UHFFFAOYSA-N
XLogP3.18
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate 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

methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 10393949
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(2S)-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102414995
S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
CID 139759607
3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 18386229

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate (CID 562514) is methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate is COC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate?
The InChIKey is NTJDSALBNYZTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S2/c1-19-8-14-23(15-9-19)37(33,34)29-24(16-20-10-12-22(30)13-11-20)26(31)28-25(27(32)35-2)18-36-17-21-6-4-3-5-7-21/h3-15,24-25,29-30H,16-18H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate?
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate has a molecular weight of 542.68 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 562514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).