(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid

C23H24FNO5S2 — CID 143065180

IUPAC(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid
SMILESCC(C)(c1ccccc1)[C@](C)(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O
InChIInChI=1S/C23H24FNO5S2/c1-22(2,17-7-5-4-6-8-17)23(3,21(27)28)25-32(29,30)20-12-11-19(31-20)15-9-10-16(14-26)18(24)13-15/h4-13,25-26H,14H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyILSABCAEVKEIDS-HSZRJFAPSA-N
MW477.58 g/mol
LogP4.15
Rot. Bonds8

About (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid

(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid (PubChem CID 143065180) has the molecular formula C23H24FNO5S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid
PubChem CID143065180
Molecular FormulaC23H24FNO5S2
Molecular Weight477.58 g/mol
Exact Mass477.11
IUPAC Name(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid
SMILESCC(C)(c1ccccc1)[C@](C)(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O
InChIInChI=1S/C23H24FNO5S2/c1-22(2,17-7-5-4-6-8-17)23(3,21(27)28)25-32(29,30)20-12-11-19(31-20)15-9-10-16(14-26)18(24)13-15/h4-13,25-26H,14H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyILSABCAEVKEIDS-HSZRJFAPSA-N
XLogP4.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid (CID 143065180) is (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid is CC(C)(c1ccccc1)[C@](C)(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid?
The InChIKey is ILSABCAEVKEIDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24FNO5S2/c1-22(2,17-7-5-4-6-8-17)23(3,21(27)28)25-32(29,30)20-12-11-19(31-20)15-9-10-16(14-26)18(24)13-15/h4-13,25-26H,14H2,1-3H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid?
(2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid has a molecular weight of 477.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2,3-dimethyl-3-phenylbutanoic acid is sourced from PubChem (CID 143065180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).