prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate

C17H20N2O4S — CID 142642821

IUPACprop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC(C)(C(N)=O)N2CCC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-10-23-15(21)13-6-4-12(5-7-13)11-24-17(2,16(18)22)19-9-8-14(19)20/h3-7H,1,8-11H2,2H3,(H2,18,22)
InChIKeyBCWFPCWKXQMQKE-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.70
Rot. Bonds8

About prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate

prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate (PubChem CID 142642821) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
PubChem CID142642821
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameprop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC(C)(C(N)=O)N2CCC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-10-23-15(21)13-6-4-12(5-7-13)11-24-17(2,16(18)22)19-9-8-14(19)20/h3-7H,1,8-11H2,2H3,(H2,18,22)
InChIKeyBCWFPCWKXQMQKE-UHFFFAOYSA-N
XLogP1.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 170385442
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
CID 67699052
2-[(4-ethoxycarbonylphenyl)methylsulfanyl]-2-(2-oxoazetidin-1-yl)acetic acid
CID 70341775
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
prop-2-enyl furan-3-carboxylate
CID 45090099
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 67411582
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate (CID 142642821) is prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate is C=CCOC(=O)c1ccc(CSC(C)(C(N)=O)N2CCC2=O)cc1.
What is the InChIKey of prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BCWFPCWKXQMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-10-23-15(21)13-6-4-12(5-7-13)11-24-17(2,16(18)22)19-9-8-14(19)20/h3-7H,1,8-11H2,2H3,(H2,18,22).
What are the key properties of prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate?
prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate has a molecular weight of 348.42 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 142642821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).