methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate

C25H28N2O5 — CID 70416570

IUPACmethyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate
SMILESCCC(CC(=O)OC)N1C(=O)[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c1-3-20(16-22(28)31-2)27-21(15-14-18-10-6-4-7-11-18)23(24(27)29)26-25(30)32-17-19-12-8-5-9-13-19/h4-15,20-21,23H,3,16-17H2,1-2H3,(H,26,30)/t20?,21-,23+/m0/s1
InChIKeyAYERDWBOPISWMP-CBWCPMJDSA-N
MW436.51 g/mol
LogP3.55
Rot. Bonds9

About methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate

methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate (PubChem CID 70416570) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate
PubChem CID70416570
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate
SMILESCCC(CC(=O)OC)N1C(=O)[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c1-3-20(16-22(28)31-2)27-21(15-14-18-10-6-4-7-11-18)23(24(27)29)26-25(30)32-17-19-12-8-5-9-13-19/h4-15,20-21,23H,3,16-17H2,1-2H3,(H,26,30)/t20?,21-,23+/m0/s1
InChIKeyAYERDWBOPISWMP-CBWCPMJDSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate with MolForge

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Related Compounds

methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
CID 11102279
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183
methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
CID 101049688
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl 2-[2-oxo-6-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 174378849
methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 10522374
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-[(3R,4S)-4-(aminomethyl)-1-ethyl-2-oxopiperidin-3-yl]carbamate
CID 59739755
methyl 2-methyl-2-[(2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]oxypropanoate
CID 86744081
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate?
The IUPAC name of methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate (CID 70416570) is methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate.
What is the SMILES notation for methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate?
The canonical SMILES for methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate is CCC(CC(=O)OC)N1C(=O)[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=Cc1ccccc1.
What is the InChIKey of methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate?
The InChIKey is AYERDWBOPISWMP-CBWCPMJDSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-20(16-22(28)31-2)27-21(15-14-18-10-6-4-7-11-18)23(24(27)29)26-25(30)32-17-19-12-8-5-9-13-19/h4-15,20-21,23H,3,16-17H2,1-2H3,(H,26,30)/t20?,21-,23+/m0/s1.
What are the key properties of methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate?
methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate has a molecular weight of 436.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate is sourced from PubChem (CID 70416570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).