(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

C33H33NO6S — CID 10210100

IUPAC(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C33H33NO6S/c1-22-19-30(40-4)23(2)24(3)32(22)41(38,39)34(29(33(36)37)20-25-11-7-5-8-12-25)21-26-15-17-28(18-16-26)31(35)27-13-9-6-10-14-27/h5-19,29H,20-21H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeySVVWGDHIANYSSZ-LJAQVGFWSA-N
MW571.70 g/mol
LogP5.74
Rot. Bonds11

About (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 10210100) has the molecular formula C33H33NO6S and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID10210100
Molecular FormulaC33H33NO6S
Molecular Weight571.70 g/mol
Exact Mass571.20
IUPAC Name(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C33H33NO6S/c1-22-19-30(40-4)23(2)24(3)32(22)41(38,39)34(29(33(36)37)20-25-11-7-5-8-12-25)21-26-15-17-28(18-16-26)31(35)27-13-9-6-10-14-27/h5-19,29H,20-21H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeySVVWGDHIANYSSZ-LJAQVGFWSA-N
XLogP5.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
CID 10047714
(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87975048
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 167964395
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22596200
(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium
CID 10233860
(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium
CID 159712798
(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
CID 18652524
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 54581243
2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
CID 87115781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 10210100) is (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is COc1cc(C)c(S(=O)(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is SVVWGDHIANYSSZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33NO6S/c1-22-19-30(40-4)23(2)24(3)32(22)41(38,39)34(29(33(36)37)20-25-11-7-5-8-12-25)21-26-15-17-28(18-16-26)31(35)27-13-9-6-10-14-27/h5-19,29H,20-21H2,1-4H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 571.70 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10210100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).