2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid

C21H22Cl3NO10 — CID 175180158

About 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid

2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid (PubChem CID 175180158) has the molecular formula C21H22Cl3NO10 and a molecular weight of 554.76 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid
• PubChem CID: 175180158
• Molecular Formula: C21H22Cl3NO10
• Molecular Weight: 554.76 g/mol
• Exact Mass: 553.03
• IUPAC Name: 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid
• SMILES: [H]/N=C(/O[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H22Cl3NO10/c22-21(23,24)20(25)35-19-13(8-16(30)31)11(6-14(26)27)12(7-15(28)29)17(34-19)18(32)33-9-10-4-2-1-3-5-10/h1-5,11-13,17,19,25H,6-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-20+/t11-,12-,13+,17-,19+/m0/s1
• InChIKey: BJLVYEWBAIFBAG-QUSUXDOOSA-N
• XLogP: 3.09
• TPSA: 180.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid (CID 175180158) is 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid is [H]/N=C(/O[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O)C(Cl)(Cl)Cl.

What is the InChIKey of 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid?

The InChIKey is BJLVYEWBAIFBAG-QUSUXDOOSA-N. The full InChI is InChI=1S/C21H22Cl3NO10/c22-21(23,24)20(25)35-19-13(8-16(30)31)11(6-14(26)27)12(7-15(28)29)17(34-19)18(32)33-9-10-4-2-1-3-5-10/h1-5,11-13,17,19,25H,6-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-20+/t11-,12-,13+,17-,19+/m0/s1.

What are the key properties of 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid?

2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid has a molecular weight of 554.76 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid is sourced from PubChem (CID 175180158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).