(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C31H35NO6S — CID 11526826

IUPAC(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H35NO6S/c1-21(2)29(31(34)35)32-39(36,37)28-18-14-24(15-19-28)23-10-8-22(9-11-23)20-38-27-16-12-26(13-17-27)30(33)25-6-4-3-5-7-25/h8-19,21,25,29,32H,3-7,20H2,1-2H3,(H,34,35)/t29-/m1/s1
InChIKeyCYVZQRKPMGDNKM-GDLZYMKVSA-N
MW549.69 g/mol
LogP6.08
Rot. Bonds11

About (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11526826) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11526826
Molecular FormulaC31H35NO6S
Molecular Weight549.69 g/mol
Exact Mass549.22
IUPAC Name(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H35NO6S/c1-21(2)29(31(34)35)32-39(36,37)28-18-14-24(15-19-28)23-10-8-22(9-11-23)20-38-27-16-12-26(13-17-27)30(33)25-6-4-3-5-7-25/h8-19,21,25,29,32H,3-7,20H2,1-2H3,(H,34,35)/t29-/m1/s1
InChIKeyCYVZQRKPMGDNKM-GDLZYMKVSA-N
XLogP6.08
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11526826) is (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CYVZQRKPMGDNKM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-21(2)29(31(34)35)32-39(36,37)28-18-14-24(15-19-28)23-10-8-22(9-11-23)20-38-27-16-12-26(13-17-27)30(33)25-6-4-3-5-7-25/h8-19,21,25,29,32H,3-7,20H2,1-2H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 549.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[[4-(cyclohexanecarbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11526826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).