(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid

C23H28FNO7S2 — CID 131721449

IUPAC(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)CN([C@@H](C(=O)O)C(C)(C)S)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO7S2/c1-22(2,3)32-19(26)14-25(20(21(27)28)23(4,5)33)34(29,30)18-12-10-17(11-13-18)31-16-8-6-15(24)7-9-16/h6-13,20,33H,14H2,1-5H3,(H,27,28)/t20-/m0/s1
InChIKeyIMVIURNHMLTEPC-FQEVSTJZSA-N
MW513.61 g/mol
LogP4.11
Rot. Bonds9

About (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 131721449) has the molecular formula C23H28FNO7S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID131721449
Molecular FormulaC23H28FNO7S2
Molecular Weight513.61 g/mol
Exact Mass513.13
IUPAC Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)CN([C@@H](C(=O)O)C(C)(C)S)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO7S2/c1-22(2,3)32-19(26)14-25(20(21(27)28)23(4,5)33)34(29,30)18-12-10-17(11-13-18)31-16-8-6-15(24)7-9-16/h6-13,20,33H,14H2,1-5H3,(H,27,28)/t20-/m0/s1
InChIKeyIMVIURNHMLTEPC-FQEVSTJZSA-N
XLogP4.11
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 131721449) is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(C)OC(=O)CN([C@@H](C(=O)O)C(C)(C)S)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is IMVIURNHMLTEPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FNO7S2/c1-22(2,3)32-19(26)14-25(20(21(27)28)23(4,5)33)34(29,30)18-12-10-17(11-13-18)31-16-8-6-15(24)7-9-16/h6-13,20,33H,14H2,1-5H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 513.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 131721449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).