tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate

C30H35ClF3NO3 — CID 166473427

About tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate

tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate (PubChem CID 166473427) has the molecular formula C30H35ClF3NO3 and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
• PubChem CID: 166473427
• Molecular Formula: C30H35ClF3NO3
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.23
• IUPAC Name: tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
• SMILES: C[C@H]([C@@H](C(=O)Nc1cc([C@@H](CC(=O)OC(C)(C)C)C2CC2)ccc1Cl)c1ccc2c(c1)CCC2)C(F)(F)F
• InChI: InChI=1S/C30H35ClF3NO3/c1-17(30(32,33)34)27(22-11-8-18-6-5-7-20(18)14-22)28(37)35-25-15-21(12-13-24(25)31)23(19-9-10-19)16-26(36)38-29(2,3)4/h8,11-15,17,19,23,27H,5-7,9-10,16H2,1-4H3,(H,35,37)/t17-,23+,27-/m1/s1
• InChIKey: WTLGTCRXCMNSNC-OVEGOBCQSA-N
• XLogP: 7.97
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?

The IUPAC name of tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate (CID 166473427) is tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate.

What is the SMILES notation for tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?

The canonical SMILES for tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate is C[C@H]([C@@H](C(=O)Nc1cc([C@@H](CC(=O)OC(C)(C)C)C2CC2)ccc1Cl)c1ccc2c(c1)CCC2)C(F)(F)F.

What is the InChIKey of tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?

The InChIKey is WTLGTCRXCMNSNC-OVEGOBCQSA-N. The full InChI is InChI=1S/C30H35ClF3NO3/c1-17(30(32,33)34)27(22-11-8-18-6-5-7-20(18)14-22)28(37)35-25-15-21(12-13-24(25)31)23(19-9-10-19)16-26(36)38-29(2,3)4/h8,11-15,17,19,23,27H,5-7,9-10,16H2,1-4H3,(H,35,37)/t17-,23+,27-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?

tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate has a molecular weight of 550.06 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 166473427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).