(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

C28H31NO6S — CID 11691964

IUPAC(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1
InChIKeyJGTIIKHYSZFICL-AREMUKBSSA-N
MW509.62 g/mol
LogP5.16
Rot. Bonds11

About (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11691964) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11691964
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1
InChIKeyJGTIIKHYSZFICL-AREMUKBSSA-N
XLogP5.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11691964) is (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is JGTIIKHYSZFICL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11691964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).