(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate

C28H31ClN2O7S — CID 54273755

IUPAC(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
SMILESCOc1ccc(COC(=O)C(Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SCC(=O)C2CCC(C)O2)cc1
InChIInChI=1S/C28H31ClN2O7S/c1-17-8-13-22(38-17)21(32)16-39-27-24(30-23(33)14-18-6-4-3-5-7-18)26(34)31(27)25(29)28(35)37-15-19-9-11-20(36-2)12-10-19/h3-7,9-12,17,22,24-25,27H,8,13-16H2,1-2H3,(H,30,33)/t17?,22?,24-,25?,27-/m1/s1
InChIKeyRLYRXJPGYVETFP-RRLOHOOOSA-N
MW575.08 g/mol
LogP3.07
Rot. Bonds12

About (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate

(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate (PubChem CID 54273755) has the molecular formula C28H31ClN2O7S and a molecular weight of 575.08 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
PubChem CID54273755
Molecular FormulaC28H31ClN2O7S
Molecular Weight575.08 g/mol
Exact Mass574.15
IUPAC Name(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
SMILESCOc1ccc(COC(=O)C(Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SCC(=O)C2CCC(C)O2)cc1
InChIInChI=1S/C28H31ClN2O7S/c1-17-8-13-22(38-17)21(32)16-39-27-24(30-23(33)14-18-6-4-3-5-7-18)26(34)31(27)25(29)28(35)37-15-19-9-11-20(36-2)12-10-19/h3-7,9-12,17,22,24-25,27H,8,13-16H2,1-2H3,(H,30,33)/t17?,22?,24-,25?,27-/m1/s1
InChIKeyRLYRXJPGYVETFP-RRLOHOOOSA-N
XLogP3.07
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.08
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetic acid;4-methylbenzenesulfonic acid
CID 88501328
(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
CID 18397149
(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
CID 18396290
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54462575
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22827010

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate (CID 54273755) is (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate is COc1ccc(COC(=O)C(Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SCC(=O)C2CCC(C)O2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The InChIKey is RLYRXJPGYVETFP-RRLOHOOOSA-N. The full InChI is InChI=1S/C28H31ClN2O7S/c1-17-8-13-22(38-17)21(32)16-39-27-24(30-23(33)14-18-6-4-3-5-7-18)26(34)31(27)25(29)28(35)37-15-19-9-11-20(36-2)12-10-19/h3-7,9-12,17,22,24-25,27H,8,13-16H2,1-2H3,(H,30,33)/t17?,22?,24-,25?,27-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
(4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate has a molecular weight of 575.08 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-chloro-2-[(2R,3R)-2-[2-(5-methyloxolan-2-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate is sourced from PubChem (CID 54273755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).