(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C28H26FNO5S — CID 58959628

IUPAC(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1F)C(=O)O
InChIInChI=1S/C28H26FNO5S/c1-18(2)27(28(31)32)30-36(33,34)26-14-11-23(16-25(26)29)21-9-12-24(13-10-21)35-17-19-7-8-20-5-3-4-6-22(20)15-19/h3-16,18,27,30H,17H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyZCIXPBKIHXKOHE-HHHXNRCGSA-N
MW507.58 g/mol
LogP5.61
Rot. Bonds9

About (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 58959628) has the molecular formula C28H26FNO5S and a molecular weight of 507.58 g/mol. Its IUPAC name is (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID58959628
Molecular FormulaC28H26FNO5S
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1F)C(=O)O
InChIInChI=1S/C28H26FNO5S/c1-18(2)27(28(31)32)30-36(33,34)26-14-11-23(16-25(26)29)21-9-12-24(13-10-21)35-17-19-7-8-20-5-3-4-6-22(20)15-19/h3-16,18,27,30H,17H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyZCIXPBKIHXKOHE-HHHXNRCGSA-N
XLogP5.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 70184700
(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959617
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylmethoxybutanamide
CID 18164733
2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 175248368
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 58959628) is (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZCIXPBKIHXKOHE-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26FNO5S/c1-18(2)27(28(31)32)30-36(33,34)26-14-11-23(16-25(26)29)21-9-12-24(13-10-21)35-17-19-7-8-20-5-3-4-6-22(20)15-19/h3-16,18,27,30H,17H2,1-2H3,(H,31,32)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 507.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 58959628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).