tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate

C28H32N2O5 — CID 134870532

IUPACtert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H32N2O5/c1-6-17-28(5,25(32)35-27(2,3)4)30-22(20-15-11-8-12-16-20)23(24(30)31)29-21(18-34-26(29)33)19-13-9-7-10-14-19/h6-16,21-23H,1,17-18H2,2-5H3/t21-,22-,23+,28+/m1/s1
InChIKeyWLKFVRRZSWUDOH-DHMIZTNRSA-N
MW476.57 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate

tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate (PubChem CID 134870532) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
PubChem CID134870532
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H32N2O5/c1-6-17-28(5,25(32)35-27(2,3)4)30-22(20-15-11-8-12-16-20)23(24(30)31)29-21(18-34-26(29)33)19-13-9-7-10-14-19/h6-16,21-23H,1,17-18H2,2-5H3/t21-,22-,23+,28+/m1/s1
InChIKeyWLKFVRRZSWUDOH-DHMIZTNRSA-N
XLogP4.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate with MolForge

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Related Compounds

tert-butyl (2R)-2-methyl-2-[(3S,4R)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 14506186
tert-butyl (2R)-2-methyl-2-[(3R,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenyl-3-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 134918770
tert-butyl (2R)-2-benzyl-2-[(3S,4R)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870452
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate
CID 138474890
2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetic acid
CID 66587194
2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
CID 170757443
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 101106074
tert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 102533701
tert-butyl 4-[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]benzoate
CID 68742224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate (CID 134870532) is tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate is C=CC[C@@](C)(C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
The InChIKey is WLKFVRRZSWUDOH-DHMIZTNRSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-6-17-28(5,25(32)35-27(2,3)4)30-22(20-15-11-8-12-16-20)23(24(30)31)29-21(18-34-26(29)33)19-13-9-7-10-14-19/h6-16,21-23H,1,17-18H2,2-5H3/t21-,22-,23+,28+/m1/s1.
What are the key properties of tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate?
tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate has a molecular weight of 476.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate is sourced from PubChem (CID 134870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).