(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

C25H28N2O8 — CID 22872096

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22872096) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 22872096
• Molecular Formula: C25H28N2O8
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.18
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1C(=O)O
• InChI: InChI=1S/C25H28N2O8/c1-3-8-26-21(28)12-27-11-18(14-4-7-19-20(9-14)35-13-34-19)22(25(31)32)23(27)16-6-5-15(33-2)10-17(16)24(29)30/h4-7,9-10,18,22-23H,3,8,11-13H2,1-2H3,(H,26,28)(H,29,30)(H,31,32)/t18-,22+,23-/m1/s1
• InChIKey: YUOXRFFQYJCLSB-YFXJRYMSSA-N
• XLogP: 2.49
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 22872096) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is CCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1C(=O)O.

What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YUOXRFFQYJCLSB-YFXJRYMSSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-3-8-26-21(28)12-27-11-18(14-4-7-19-20(9-14)35-13-34-19)22(25(31)32)23(27)16-6-5-15(33-2)10-17(16)24(29)30/h4-7,9-10,18,22-23H,3,8,11-13H2,1-2H3,(H,26,28)(H,29,30)(H,31,32)/t18-,22+,23-/m1/s1.

What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22872096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).