(2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid

C26H31ClN3O6+ — CID 166021692

About (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 166021692) has the molecular formula C26H31ClN3O6+ and a molecular weight of 517.00 g/mol. Its IUPAC name is (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 166021692
• Molecular Formula: C26H31ClN3O6+
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccc[n+](COC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)c1)C(=O)O
• InChI: InChI=1S/C26H30ClN3O6/c1-17(2)22(24(33)34)28-23(32)18-9-8-14-30(15-18)16-36-25(35)29(3)26(13-7-6-12-21(26)31)19-10-4-5-11-20(19)27/h4-5,8-11,14-15,17,22H,6-7,12-13,16H2,1-3H3,(H-,28,32,33,34)/p+1/t22-,26-/m0/s1
• InChIKey: PXFNMMXFUKTLBS-NVQXNPDNSA-O
• XLogP: 3.53
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid (CID 166021692) is (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc[n+](COC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is PXFNMMXFUKTLBS-NVQXNPDNSA-O. The full InChI is InChI=1S/C26H30ClN3O6/c1-17(2)22(24(33)34)28-23(32)18-9-8-14-30(15-18)16-36-25(35)29(3)26(13-7-6-12-21(26)31)19-10-4-5-11-20(19)27/h4-5,8-11,14-15,17,22H,6-7,12-13,16H2,1-3H3,(H-,28,32,33,34)/p+1/t22-,26-/m0/s1.

What are the key properties of (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 517.00 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 166021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).