(3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid

C25H23ClF3NO3S — CID 166473437

About (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid (PubChem CID 166473437) has the molecular formula C25H23ClF3NO3S and a molecular weight of 509.98 g/mol. Its IUPAC name is (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 166473437
• Molecular Formula: C25H23ClF3NO3S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.10
• IUPAC Name: (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid
• SMILES: C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1cc2ccccc2s1)C(F)(F)F
• InChI: InChI=1S/C25H23ClF3NO3S/c1-13(25(27,28)29)23(21-11-16-4-2-3-5-20(16)34-21)24(33)30-19-10-15(8-9-18(19)26)17(12-22(31)32)14-6-7-14/h2-5,8-11,13-14,17,23H,6-7,12H2,1H3,(H,30,33)(H,31,32)/t13-,17+,23+/m1/s1
• InChIKey: ZOLDWHKVWKEFOG-ZZKQDXLVSA-N
• XLogP: 7.44
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid (CID 166473437) is (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid is C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1cc2ccccc2s1)C(F)(F)F.

What is the InChIKey of (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid?

The InChIKey is ZOLDWHKVWKEFOG-ZZKQDXLVSA-N. The full InChI is InChI=1S/C25H23ClF3NO3S/c1-13(25(27,28)29)23(21-11-16-4-2-3-5-20(16)34-21)24(33)30-19-10-15(8-9-18(19)26)17(12-22(31)32)14-6-7-14/h2-5,8-11,13-14,17,23H,6-7,12H2,1H3,(H,30,33)(H,31,32)/t13-,17+,23+/m1/s1.

What are the key properties of (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid has a molecular weight of 509.98 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 166473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).