methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate

C26H25NO4 — CID 10740574

IUPACmethyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)[C@]1(O)CN([C@H](C)c2cccc3ccccc23)C1=O
InChIInChI=1S/C26H25NO4/c1-17(24(28)31-3)23(20-11-5-4-6-12-20)26(30)16-27(25(26)29)18(2)21-15-9-13-19-10-7-8-14-22(19)21/h4-15,18,23,30H,1,16H2,2-3H3/t18-,23-,26-/m1/s1
InChIKeyAKXKGUBLYQMEIA-XZLZDHACSA-N
MW415.49 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate

methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate (PubChem CID 10740574) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
PubChem CID10740574
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)[C@]1(O)CN([C@H](C)c2cccc3ccccc23)C1=O
InChIInChI=1S/C26H25NO4/c1-17(24(28)31-3)23(20-11-5-4-6-12-20)26(30)16-27(25(26)29)18(2)21-15-9-13-19-10-7-8-14-22(19)21/h4-15,18,23,30H,1,16H2,2-3H3/t18-,23-,26-/m1/s1
InChIKeyAKXKGUBLYQMEIA-XZLZDHACSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(R)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
CID 11796127
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
methyl 2-benzhydrylprop-2-enoate
CID 67016942
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
4-(aminomethyl)-1-(1-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168658813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate (CID 10740574) is methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@H](c1ccccc1)[C@]1(O)CN([C@H](C)c2cccc3ccccc23)C1=O.
What is the InChIKey of methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is AKXKGUBLYQMEIA-XZLZDHACSA-N. The full InChI is InChI=1S/C26H25NO4/c1-17(24(28)31-3)23(20-11-5-4-6-12-20)26(30)16-27(25(26)29)18(2)21-15-9-13-19-10-7-8-14-22(19)21/h4-15,18,23,30H,1,16H2,2-3H3/t18-,23-,26-/m1/s1.
What are the key properties of methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 10740574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).