(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

C27H31Cl2NO5 — CID 59077136

About (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 59077136) has the molecular formula C27H31Cl2NO5 and a molecular weight of 520.45 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
• PubChem CID: 59077136
• Molecular Formula: C27H31Cl2NO5
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.16
• IUPAC Name: (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
• SMILES: CC(=O)[C@]1(C)CC[C@H](C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C
• InChI: InChI=1S/C27H31Cl2NO5/c1-16(31)27(4)13-12-20(26(27,2)3)24(32)30-23(25(33)34)14-17-8-10-18(11-9-17)35-15-19-21(28)6-5-7-22(19)29/h5-11,20,23H,12-15H2,1-4H3,(H,30,32)(H,33,34)/t20-,23+,27+/m1/s1
• InChIKey: HKLFHROTKFXVPW-CGHRXAFASA-N
• XLogP: 5.72
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (CID 59077136) is (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is CC(=O)[C@]1(C)CC[C@H](C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C.

What is the InChIKey of (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The InChIKey is HKLFHROTKFXVPW-CGHRXAFASA-N. The full InChI is InChI=1S/C27H31Cl2NO5/c1-16(31)27(4)13-12-20(26(27,2)3)24(32)30-23(25(33)34)14-17-8-10-18(11-9-17)35-15-19-21(28)6-5-7-22(19)29/h5-11,20,23H,12-15H2,1-4H3,(H,30,32)(H,33,34)/t20-,23+,27+/m1/s1.

What are the key properties of (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 520.45 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59077136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).