(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C24H22N2O6S — CID 67110806

IUPAC(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3nc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H22N2O6S/c1-15(2)22(23(27)28)26-33(29,30)19-13-9-17(10-14-19)16-7-11-18(12-8-16)31-24-25-20-5-3-4-6-21(20)32-24/h3-15,22,26H,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyLZGOELNYCWZDTR-JOCHJYFZSA-N
MW466.52 g/mol
LogP4.67
Rot. Bonds8

About (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 67110806) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID67110806
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3nc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H22N2O6S/c1-15(2)22(23(27)28)26-33(29,30)19-13-9-17(10-14-19)16-7-11-18(12-8-16)31-24-25-20-5-3-4-6-21(20)32-24/h3-15,22,26H,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyLZGOELNYCWZDTR-JOCHJYFZSA-N
XLogP4.67
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 93216961
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 74349688
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10526668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 67110806) is (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3nc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is LZGOELNYCWZDTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-15(2)22(23(27)28)26-33(29,30)19-13-9-17(10-14-19)16-7-11-18(12-8-16)31-24-25-20-5-3-4-6-21(20)32-24/h3-15,22,26H,1-2H3,(H,27,28)/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 466.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 67110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).