(3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

C27H24Cl2F3NO3 — CID 166473410

About (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 166473410) has the molecular formula C27H24Cl2F3NO3 and a molecular weight of 538.39 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 166473410
• Molecular Formula: C27H24Cl2F3NO3
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.11
• IUPAC Name: (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-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)c1ccc2cccc(Cl)c2c1)C(F)(F)F
• InChI: InChI=1S/C27H24Cl2F3NO3/c1-14(27(30,31)32)25(18-8-7-15-3-2-4-21(28)20(15)11-18)26(36)33-23-12-17(9-10-22(23)29)19(13-24(34)35)16-5-6-16/h2-4,7-12,14,16,19,25H,5-6,13H2,1H3,(H,33,36)(H,34,35)/t14-,19+,25-/m1/s1
• InChIKey: HJPAEAIXYFYDGJ-IKSRFOEDSA-N
• XLogP: 8.04
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (CID 166473410) is (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-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)c1ccc2cccc(Cl)c2c1)C(F)(F)F.

What is the InChIKey of (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is HJPAEAIXYFYDGJ-IKSRFOEDSA-N. The full InChI is InChI=1S/C27H24Cl2F3NO3/c1-14(27(30,31)32)25(18-8-7-15-3-2-4-21(28)20(15)11-18)26(36)33-23-12-17(9-10-22(23)29)19(13-24(34)35)16-5-6-16/h2-4,7-12,14,16,19,25H,5-6,13H2,1H3,(H,33,36)(H,34,35)/t14-,19+,25-/m1/s1.

What are the key properties of (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 538.39 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 166473410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).