(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

C24H21ClF5NO5 — CID 166473400

About (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 166473400) has the molecular formula C24H21ClF5NO5 and a molecular weight of 533.88 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 166473400
• Molecular Formula: C24H21ClF5NO5
• Molecular Weight: 533.88 g/mol
• Exact Mass: 533.10
• IUPAC Name: (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
• SMILES: C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
• InChI: InChI=1S/C24H21ClF5NO5/c1-11(23(26,27)28)21(14-5-7-18-19(9-14)36-24(29,30)35-18)22(34)31-17-8-13(4-6-16(17)25)15(10-20(32)33)12-2-3-12/h4-9,11-12,15,21H,2-3,10H2,1H3,(H,31,34)(H,32,33)/t11-,15+,21+/m1/s1
• InChIKey: HXSOACHPJSQRBJ-JSKPFOEOSA-N
• XLogP: 6.55
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.88
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (CID 166473400) is (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid is C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F.

What is the InChIKey of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is HXSOACHPJSQRBJ-JSKPFOEOSA-N. The full InChI is InChI=1S/C24H21ClF5NO5/c1-11(23(26,27)28)21(14-5-7-18-19(9-14)36-24(29,30)35-18)22(34)31-17-8-13(4-6-16(17)25)15(10-20(32)33)12-2-3-12/h4-9,11-12,15,21H,2-3,10H2,1H3,(H,31,34)(H,32,33)/t11-,15+,21+/m1/s1.

What are the key properties of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 533.88 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 166473400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).