benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate

C22H24N2O3S — CID 20544889

IUPACbenzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
SMILESCSC1C(N)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C
InChIInChI=1S/C22H24N2O3S/c1-14(2)18(24-20(25)17(23)21(24)28-3)22(26)27-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19,21H,23H2,1-3H3
InChIKeyDGSODMFZXNAQSR-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.47
Rot. Bonds6

About benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate

benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate (PubChem CID 20544889) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
PubChem CID20544889
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namebenzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
SMILESCSC1C(N)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C
InChIInChI=1S/C22H24N2O3S/c1-14(2)18(24-20(25)17(23)21(24)28-3)22(26)27-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19,21H,23H2,1-3H3
InChIKeyDGSODMFZXNAQSR-UHFFFAOYSA-N
XLogP3.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
benzhydryl 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 13276947
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate
CID 70595033
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 14659823
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate (CID 20544889) is benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate is CSC1C(N)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C.
What is the InChIKey of benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate?
The InChIKey is DGSODMFZXNAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14(2)18(24-20(25)17(23)21(24)28-3)22(26)27-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19,21H,23H2,1-3H3.
What are the key properties of benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate?
benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate has a molecular weight of 396.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 20544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).