benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate

C18H20N2O3S — CID 163764358

IUPACbenzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
SMILESC#CCSC1C(N)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C18H20N2O3S/c1-4-10-24-17-14(19)16(21)20(17)15(12(2)3)18(22)23-11-13-8-6-5-7-9-13/h1,5-9,14,17H,10-11,19H2,2-3H3
InChIKeyMAYYLIVLJOFZAH-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.89
Rot. Bonds6

About benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate

benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate (PubChem CID 163764358) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
PubChem CID163764358
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namebenzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
SMILESC#CCSC1C(N)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C18H20N2O3S/c1-4-10-24-17-14(19)16(21)20(17)15(12(2)3)18(22)23-11-13-8-6-5-7-9-13/h1,5-9,14,17H,10-11,19H2,2-3H3
InChIKeyMAYYLIVLJOFZAH-UHFFFAOYSA-N
XLogP1.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770433
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 67697180

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate (CID 163764358) is benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate is C#CCSC1C(N)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C.
What is the InChIKey of benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate?
The InChIKey is MAYYLIVLJOFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-4-10-24-17-14(19)16(21)20(17)15(12(2)3)18(22)23-11-13-8-6-5-7-9-13/h1,5-9,14,17H,10-11,19H2,2-3H3.
What are the key properties of benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate?
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate has a molecular weight of 344.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 163764358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).