(2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid

C21H26N2O5S — CID 149251405

About (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid

(2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 149251405) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
• PubChem CID: 149251405
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](CC2(C(=O)[C@@H]3CCCN3)C=CC=CC2)C(=O)O)cc1
• InChI: InChI=1S/C21H26N2O5S/c1-15-7-9-16(10-8-15)29(27,28)23-18(20(25)26)14-21(11-3-2-4-12-21)19(24)17-6-5-13-22-17/h2-4,7-11,17-18,22-23H,5-6,12-14H2,1H3,(H,25,26)/t17-,18+,21?/m0/s1
• InChIKey: DFCDTIVDYCKWQK-GARIHTGFSA-N
• XLogP: 1.94
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?

The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid (CID 149251405) is (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)N[C@H](CC2(C(=O)[C@@H]3CCCN3)C=CC=CC2)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?

The InChIKey is DFCDTIVDYCKWQK-GARIHTGFSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-7-9-16(10-8-15)29(27,28)23-18(20(25)26)14-21(11-3-2-4-12-21)19(24)17-6-5-13-22-17/h2-4,7-11,17-18,22-23H,5-6,12-14H2,1H3,(H,25,26)/t17-,18+,21?/m0/s1.

What are the key properties of (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?

(2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 418.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 149251405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).