(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H25F2NO5S — CID 59150873

IUPAC(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25F2NO5S/c1-16(2)25(26(31)32)29-35(33,34)24-9-7-20(8-10-24)19-5-3-17(4-6-19)13-23(30)14-18-11-21(27)15-22(28)12-18/h3-12,15-16,25,29H,13-14H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyPMSOQLDCQBNORD-VWLOTQADSA-N
MW501.55 g/mol
LogP4.37
Rot. Bonds10

About (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59150873) has the molecular formula C26H25F2NO5S and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59150873
Molecular FormulaC26H25F2NO5S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25F2NO5S/c1-16(2)25(26(31)32)29-35(33,34)24-9-7-20(8-10-24)19-5-3-17(4-6-19)13-23(30)14-18-11-21(27)15-22(28)12-18/h3-12,15-16,25,29H,13-14H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyPMSOQLDCQBNORD-VWLOTQADSA-N
XLogP4.37
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 59150873) is (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is PMSOQLDCQBNORD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F2NO5S/c1-16(2)25(26(31)32)29-35(33,34)24-9-7-20(8-10-24)19-5-3-17(4-6-19)13-23(30)14-18-11-21(27)15-22(28)12-18/h3-12,15-16,25,29H,13-14H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 501.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59150873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).