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

C27H27F2NO5S — CID 59150897

IUPAC(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C27H27F2NO5S/c1-17(2)26(27(32)33)30(3)36(34,35)25-10-8-21(9-11-25)20-6-4-18(5-7-20)14-24(31)15-19-12-22(28)16-23(29)13-19/h4-13,16-17,26H,14-15H2,1-3H3,(H,32,33)/t26-/m0/s1
InChIKeyAKAOMHJJHCGHDA-SANMLTNESA-N
MW515.58 g/mol
LogP4.72
Rot. Bonds10

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

(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (PubChem CID 59150897) has the molecular formula C27H27F2NO5S and a molecular weight of 515.58 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
PubChem CID59150897
Molecular FormulaC27H27F2NO5S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC Name(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C27H27F2NO5S/c1-17(2)26(27(32)33)30(3)36(34,35)25-10-8-21(9-11-25)20-6-4-18(5-7-20)14-24(31)15-19-12-22(28)16-23(29)13-19/h4-13,16-17,26H,14-15H2,1-3H3,(H,32,33)/t26-/m0/s1
InChIKeyAKAOMHJJHCGHDA-SANMLTNESA-N
XLogP4.72
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
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]sulfonyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (CID 59150897) is (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccc(CC(=O)Cc3cc(F)cc(F)c3)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The InChIKey is AKAOMHJJHCGHDA-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F2NO5S/c1-17(2)26(27(32)33)30(3)36(34,35)25-10-8-21(9-11-25)20-6-4-18(5-7-20)14-24(31)15-19-12-22(28)16-23(29)13-19/h4-13,16-17,26H,14-15H2,1-3H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid has a molecular weight of 515.58 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 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]sulfonyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59150897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).