(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C27H31NO8S — CID 58959617

IUPAC(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2OC)cc(OC)c1
InChIInChI=1S/C27H31NO8S/c1-17(2)26(27(29)30)28-37(31,32)23-9-6-19(7-10-23)20-8-11-24(25(14-20)35-5)36-16-18-12-21(33-3)15-22(13-18)34-4/h6-15,17,26,28H,16H2,1-5H3,(H,29,30)/t26-/m1/s1
InChIKeyNEQPIRNNEIUEGF-AREMUKBSSA-N
MW529.61 g/mol
LogP4.35
Rot. Bonds12

About (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 58959617) has the molecular formula C27H31NO8S and a molecular weight of 529.61 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID58959617
Molecular FormulaC27H31NO8S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2OC)cc(OC)c1
InChIInChI=1S/C27H31NO8S/c1-17(2)26(27(29)30)28-37(31,32)23-9-6-19(7-10-23)20-8-11-24(25(14-20)35-5)36-16-18-12-21(33-3)15-22(13-18)34-4/h6-15,17,26,28H,16H2,1-5H3,(H,29,30)/t26-/m1/s1
InChIKeyNEQPIRNNEIUEGF-AREMUKBSSA-N
XLogP4.35
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 175248368
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 58959617) is (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is COc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2OC)cc(OC)c1.
What is the InChIKey of (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NEQPIRNNEIUEGF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31NO8S/c1-17(2)26(27(29)30)28-37(31,32)23-9-6-19(7-10-23)20-8-11-24(25(14-20)35-5)36-16-18-12-21(33-3)15-22(13-18)34-4/h6-15,17,26,28H,16H2,1-5H3,(H,29,30)/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 529.61 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 58959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).