2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid

C29H30N2O8S — CID 54173961

About 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid

2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid (PubChem CID 54173961) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
• PubChem CID: 54173961
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccccc2C(=O)O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H30N2O8S/c1-19-9-15-22(16-10-19)40(36,37)31-17-5-7-25(31)27(32)30-24(29(35)38-2)18-20-11-13-21(14-12-20)39-26-8-4-3-6-23(26)28(33)34/h3-4,6,8-16,24-25H,5,7,17-18H2,1-2H3,(H,30,32)(H,33,34)/t24-,25-/m0/s1
• InChIKey: OWYPQEDGOUWSTP-DQEYMECFSA-N
• XLogP: 3.54
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid?

The IUPAC name of 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid (CID 54173961) is 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid.

What is the SMILES notation for 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid?

The canonical SMILES for 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid is COC(=O)[C@H](Cc1ccc(Oc2ccccc2C(=O)O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid?

The InChIKey is OWYPQEDGOUWSTP-DQEYMECFSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-19-9-15-22(16-10-19)40(36,37)31-17-5-7-25(31)27(32)30-24(29(35)38-2)18-20-11-13-21(14-12-20)39-26-8-4-3-6-23(26)28(33)34/h3-4,6,8-16,24-25H,5,7,17-18H2,1-2H3,(H,30,32)(H,33,34)/t24-,25-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid?

2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid has a molecular weight of 566.63 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid is sourced from PubChem (CID 54173961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).