methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate

C21H26N2O5 — CID 67947345

IUPACmethyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
SMILESC=CC[C@@H]1[C@@H](NCC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C21H26N2O5/c1-5-9-16-18(20(25)23(16)19(14(2)3)21(26)27-4)22-12-17(24)28-13-15-10-7-6-8-11-15/h5-8,10-11,16,18,22H,1,9,12-13H2,2-4H3/t16-,18-/m1/s1
InChIKeyKUVBTWGSTBTQDR-SJLPKXTDSA-N
MW386.45 g/mol
LogP1.94
Rot. Bonds9

About methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate

methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate (PubChem CID 67947345) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
PubChem CID67947345
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
SMILESC=CC[C@@H]1[C@@H](NCC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C21H26N2O5/c1-5-9-16-18(20(25)23(16)19(14(2)3)21(26)27-4)22-12-17(24)28-13-15-10-7-6-8-11-15/h5-8,10-11,16,18,22H,1,9,12-13H2,2-4H3/t16-,18-/m1/s1
InChIKeyKUVBTWGSTBTQDR-SJLPKXTDSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374
benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 70532002
methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 18599215
benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437
methyl 3-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)pentanoate
CID 10968354
benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 54112582
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
CID 57254553
benzyl but-3-enoate
CID 11019385
methyl 3-methyl-2-[2-[2-methylidene-4-[(4-nitrophenyl)methoxy]-4-oxobutyl]-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]but-2-enoate
CID 57090914
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The IUPAC name of methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate (CID 67947345) is methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate is C=CC[C@@H]1[C@@H](NCC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The InChIKey is KUVBTWGSTBTQDR-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-9-16-18(20(25)23(16)19(14(2)3)21(26)27-4)22-12-17(24)28-13-15-10-7-6-8-11-15/h5-8,10-11,16,18,22H,1,9,12-13H2,2-4H3/t16-,18-/m1/s1.
What are the key properties of methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate?
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 67947345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).