ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate

C29H39N3O9 — CID 54163347

About ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate

ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate (PubChem CID 54163347) has the molecular formula C29H39N3O9 and a molecular weight of 573.64 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate
• PubChem CID: 54163347
• Molecular Formula: C29H39N3O9
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.27
• IUPAC Name: ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H39N3O9/c1-16-22(24(23(17(2)30-16)27(36)39-9)18-11-10-12-19(15-18)32(37)38)25(34)31-20(26(35)41-29(6,7)8)13-14-21(33)40-28(3,4)5/h10-12,15,20,23-24H,13-14H2,1-9H3,(H,31,34)/t20-,23?,24+/m0/s1
• InChIKey: OPYKIIVDYPBNHQ-OTHQKOMUSA-N
• XLogP: 4.16
• TPSA: 163.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate (CID 54163347) is ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate is COC(=O)C1C(C)=NC(C)=C(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate?

The InChIKey is OPYKIIVDYPBNHQ-OTHQKOMUSA-N. The full InChI is InChI=1S/C29H39N3O9/c1-16-22(24(23(17(2)30-16)27(36)39-9)18-11-10-12-19(15-18)32(37)38)25(34)31-20(26(35)41-29(6,7)8)13-14-21(33)40-28(3,4)5/h10-12,15,20,23-24H,13-14H2,1-9H3,(H,31,34)/t20-,23?,24+/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate?

ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate has a molecular weight of 573.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate is sourced from PubChem (CID 54163347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).