2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid

C27H26N2O6S — CID 59111563

About 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 59111563) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 59111563
• Molecular Formula: C27H26N2O6S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: COC(=O)N1CC[C@H](Sc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)C1
• InChI: InChI=1S/C27H26N2O6S/c1-34-27(33)29-15-14-22(17-29)36-21-12-10-20(11-13-21)35-19-8-6-18(7-9-19)16-25(30)28-24-5-3-2-4-23(24)26(31)32/h2-13,22H,14-17H2,1H3,(H,28,30)(H,31,32)/t22-/m0/s1
• InChIKey: CQXCYNDPVUCKEB-QFIPXVFZSA-N
• XLogP: 5.29
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid (CID 59111563) is 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid is COC(=O)N1CC[C@H](Sc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)C1.

What is the InChIKey of 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is CQXCYNDPVUCKEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-34-27(33)29-15-14-22(17-29)36-21-12-10-20(11-13-21)35-19-8-6-18(7-9-19)16-25(30)28-24-5-3-2-4-23(24)26(31)32/h2-13,22H,14-17H2,1H3,(H,28,30)(H,31,32)/t22-/m0/s1.

What are the key properties of 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 506.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).