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

C29H34N2O6S — CID 44575090

IUPAC(2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(CN4CCOCC4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H34N2O6S/c1-21(2)28(29(32)33)30-38(34,35)27-13-9-25(10-14-27)24-7-3-23(4-8-24)20-37-26-11-5-22(6-12-26)19-31-15-17-36-18-16-31/h3-14,21,28,30H,15-20H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyBIGVIBMQYZAYSD-MUUNZHRXSA-N
MW538.67 g/mol
LogP4.15
Rot. Bonds11

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

(2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 44575090) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID44575090
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(CN4CCOCC4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H34N2O6S/c1-21(2)28(29(32)33)30-38(34,35)27-13-9-25(10-14-27)24-7-3-23(4-8-24)20-37-26-11-5-22(6-12-26)19-31-15-17-36-18-16-31/h3-14,21,28,30H,15-20H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyBIGVIBMQYZAYSD-MUUNZHRXSA-N
XLogP4.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 44575090) is (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(CN4CCOCC4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is BIGVIBMQYZAYSD-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-21(2)28(29(32)33)30-38(34,35)27-13-9-25(10-14-27)24-7-3-23(4-8-24)20-37-26-11-5-22(6-12-26)19-31-15-17-36-18-16-31/h3-14,21,28,30H,15-20H2,1-2H3,(H,32,33)/t28-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 538.67 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 44575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).