tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate

C29H39N3O8S — CID 177390734

IUPACtert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O
InChIInChI=1S/C29H39N3O8S/c1-19(2)16-23(28(34)40-29(4,5)6)31-17-24(39-18-21-12-8-7-9-13-21)26(20(3)27(31)33)30-41(37,38)25-15-11-10-14-22(25)32(35)36/h7-15,19-20,23-24,26,30H,16-18H2,1-6H3/t20-,23+,24-,26-/m1/s1
InChIKeyIRCIDUIROJTDAA-JOXZGHKQSA-N
MW589.71 g/mol
LogP4.06
Rot. Bonds11

About tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate

tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate (PubChem CID 177390734) has the molecular formula C29H39N3O8S and a molecular weight of 589.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate
PubChem CID177390734
Molecular FormulaC29H39N3O8S
Molecular Weight589.71 g/mol
Exact Mass589.25
IUPAC Nametert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O
InChIInChI=1S/C29H39N3O8S/c1-19(2)16-23(28(34)40-29(4,5)6)31-17-24(39-18-21-12-8-7-9-13-21)26(20(3)27(31)33)30-41(37,38)25-15-11-10-14-22(25)32(35)36/h7-15,19-20,23-24,26,30H,16-18H2,1-6H3/t20-,23+,24-,26-/m1/s1
InChIKeyIRCIDUIROJTDAA-JOXZGHKQSA-N
XLogP4.06
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate (CID 177390734) is tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate?
The InChIKey is IRCIDUIROJTDAA-JOXZGHKQSA-N. The full InChI is InChI=1S/C29H39N3O8S/c1-19(2)16-23(28(34)40-29(4,5)6)31-17-24(39-18-21-12-8-7-9-13-21)26(20(3)27(31)33)30-41(37,38)25-15-11-10-14-22(25)32(35)36/h7-15,19-20,23-24,26,30H,16-18H2,1-6H3/t20-,23+,24-,26-/m1/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate?
tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate has a molecular weight of 589.71 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate is sourced from PubChem (CID 177390734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).