2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid

C28H29N3O7S2 — CID 163977991

About 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid

2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid (PubChem CID 163977991) has the molecular formula C28H29N3O7S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid
• PubChem CID: 163977991
• Molecular Formula: C28H29N3O7S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.14
• IUPAC Name: 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid
• SMILES: CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1
• InChI: InChI=1S/C28H29N3O7S2/c1-2-3-14-38-24-9-5-4-8-22(24)27(28(35)31(18-26(33)34)17-20-7-6-15-39-20)30-40(36,37)21-11-12-23-19(16-21)10-13-25(32)29-23/h4-13,15-16,27,30H,2-3,14,17-18H2,1H3,(H,29,32)(H,33,34)/t27-/m1/s1
• InChIKey: VLNUXWSCLRQDMQ-HHHXNRCGSA-N
• XLogP: 3.90
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid (CID 163977991) is 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid is CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1.

What is the InChIKey of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?

The InChIKey is VLNUXWSCLRQDMQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-2-3-14-38-24-9-5-4-8-22(24)27(28(35)31(18-26(33)34)17-20-7-6-15-39-20)30-40(36,37)21-11-12-23-19(16-21)10-13-25(32)29-23/h4-13,15-16,27,30H,2-3,14,17-18H2,1H3,(H,29,32)(H,33,34)/t27-/m1/s1.

What are the key properties of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?

2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid has a molecular weight of 583.69 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 163977991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).