tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate

C30H39N3O7 — CID 102275536

IUPACtert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate
SMILESCN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(C(=O)OC(C)(C)C)[C@@H](COCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C30H39N3O7/c1-28(2,3)40-27(34)30(21-31,24(17-33(35)36)19-37-18-22-13-9-7-10-14-22)32(6)25-20-38-29(4,5)39-26(25)23-15-11-8-12-16-23/h7-16,24-26H,17-20H2,1-6H3/t24-,25+,26+,30-/m1/s1
InChIKeySWJDFOGSHNLSII-NHICWYPXSA-N
MW553.66 g/mol
LogP4.52
Rot. Bonds11

About tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate

tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate (PubChem CID 102275536) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate
PubChem CID102275536
Molecular FormulaC30H39N3O7
Molecular Weight553.66 g/mol
Exact Mass553.28
IUPAC Nametert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate
SMILESCN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(C(=O)OC(C)(C)C)[C@@H](COCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C30H39N3O7/c1-28(2,3)40-27(34)30(21-31,24(17-33(35)36)19-37-18-22-13-9-7-10-14-22)32(6)25-20-38-29(4,5)39-26(25)23-15-11-8-12-16-23/h7-16,24-26H,17-20H2,1-6H3/t24-,25+,26+,30-/m1/s1
InChIKeySWJDFOGSHNLSII-NHICWYPXSA-N
XLogP4.52
TPSA124.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate?
The IUPAC name of tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate (CID 102275536) is tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate is CN([C@H]1COC(C)(C)O[C@H]1c1ccccc1)[C@@](C#N)(C(=O)OC(C)(C)C)[C@@H](COCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate?
The InChIKey is SWJDFOGSHNLSII-NHICWYPXSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-28(2,3)40-27(34)30(21-31,24(17-33(35)36)19-37-18-22-13-9-7-10-14-22)32(6)25-20-38-29(4,5)39-26(25)23-15-11-8-12-16-23/h7-16,24-26H,17-20H2,1-6H3/t24-,25+,26+,30-/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate?
tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate has a molecular weight of 553.66 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate is sourced from PubChem (CID 102275536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).