(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate

C32H30N2O5 — CID 70576487

IUPAC(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate
SMILESCOc1ccc(COC(=O)C(c2ccc(OC(c3ccccc3)c3ccccc3)cc2)N2C[C@H](N)C2=O)cc1
InChIInChI=1S/C32H30N2O5/c1-37-26-16-12-22(13-17-26)21-38-32(36)29(34-20-28(33)31(34)35)23-14-18-27(19-15-23)39-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,28-30H,20-21,33H2,1H3/t28-,29?/m0/s1
InChIKeyNCBKBSCANDXHCJ-XLTVJXRZSA-N
MW522.60 g/mol
LogP4.82
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate

(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate (PubChem CID 70576487) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate
PubChem CID70576487
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate
SMILESCOc1ccc(COC(=O)C(c2ccc(OC(c3ccccc3)c3ccccc3)cc2)N2C[C@H](N)C2=O)cc1
InChIInChI=1S/C32H30N2O5/c1-37-26-16-12-22(13-17-26)21-38-32(36)29(34-20-28(33)31(34)35)23-14-18-27(19-15-23)39-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,28-30H,20-21,33H2,1H3/t28-,29?/m0/s1
InChIKeyNCBKBSCANDXHCJ-XLTVJXRZSA-N
XLogP4.82
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate 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 (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
CID 134920392
benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate
CID 57237312
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
CID 101264163
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845
tert-butyl 2-(3-amino-2-oxopyrrolidin-1-yl)-2-phenylacetate
CID 75511205
3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
CID 12763322
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
CID 102390284
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate (CID 70576487) is (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate is COc1ccc(COC(=O)C(c2ccc(OC(c3ccccc3)c3ccccc3)cc2)N2C[C@H](N)C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate?
The InChIKey is NCBKBSCANDXHCJ-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-37-26-16-12-22(13-17-26)21-38-32(36)29(34-20-28(33)31(34)35)23-14-18-27(19-15-23)39-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,28-30H,20-21,33H2,1H3/t28-,29?/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate?
(4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate has a molecular weight of 522.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-2-(4-benzhydryloxyphenyl)acetate is sourced from PubChem (CID 70576487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).