(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid

C24H27NO7 — CID 142627207

IUPAC(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(OCCCC[C@H]2C(=O)N(C(Cc3ccccc3)C(=O)O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H27NO7/c1-31-17-10-12-18(13-11-17)32-14-6-5-9-19-21(24(29)30)25(22(19)26)20(23(27)28)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19-21H,5-6,9,14-15H2,1H3,(H,27,28)(H,29,30)/t19-,20?,21-/m1/s1
InChIKeyVVXLZVMXGHMSBP-GIBKCMNESA-N
MW441.48 g/mol
LogP2.85
Rot. Bonds12

About (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid

(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 142627207) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID142627207
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(OCCCC[C@H]2C(=O)N(C(Cc3ccccc3)C(=O)O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H27NO7/c1-31-17-10-12-18(13-11-17)32-14-6-5-9-19-21(24(29)30)25(22(19)26)20(23(27)28)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19-21H,5-6,9,14-15H2,1H3,(H,27,28)(H,29,30)/t19-,20?,21-/m1/s1
InChIKeyVVXLZVMXGHMSBP-GIBKCMNESA-N
XLogP2.85
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 22736546
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid (CID 142627207) is (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(OCCCC[C@H]2C(=O)N(C(Cc3ccccc3)C(=O)O)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VVXLZVMXGHMSBP-GIBKCMNESA-N. The full InChI is InChI=1S/C24H27NO7/c1-31-17-10-12-18(13-11-17)32-14-6-5-9-19-21(24(29)30)25(22(19)26)20(23(27)28)15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19-21H,5-6,9,14-15H2,1H3,(H,27,28)(H,29,30)/t19-,20?,21-/m1/s1.
What are the key properties of (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid?
(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 142627207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).