tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate

C24H36N2O4 — CID 135003227

IUPACtert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate
SMILESC=CCC[C@@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C24H36N2O4/c1-8-9-15-19(21(27)25-17(2)22(28)30-23(3,4)5)26-20(16-29-24(26,6)7)18-13-11-10-12-14-18/h8,10-14,17,19-20H,1,9,15-16H2,2-7H3,(H,25,27)/t17-,19-,20-/m0/s1
InChIKeyRKKVGPHEVHBOMC-IHPCNDPISA-N
MW416.56 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate (PubChem CID 135003227) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate
PubChem CID135003227
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate
SMILESC=CCC[C@@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C24H36N2O4/c1-8-9-15-19(21(27)25-17(2)22(28)30-23(3,4)5)26-20(16-29-24(26,6)7)18-13-11-10-12-14-18/h8,10-14,17,19-20H,1,9,15-16H2,2-7H3,(H,25,27)/t17-,19-,20-/m0/s1
InChIKeyRKKVGPHEVHBOMC-IHPCNDPISA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate (CID 135003227) is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate is C=CCC[C@@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)N1[C@H](c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate?
The InChIKey is RKKVGPHEVHBOMC-IHPCNDPISA-N. The full InChI is InChI=1S/C24H36N2O4/c1-8-9-15-19(21(27)25-17(2)22(28)30-23(3,4)5)26-20(16-29-24(26,6)7)18-13-11-10-12-14-18/h8,10-14,17,19-20H,1,9,15-16H2,2-7H3,(H,25,27)/t17-,19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate has a molecular weight of 416.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hex-5-enoyl]amino]propanoate is sourced from PubChem (CID 135003227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).