4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

C26H31ClN2O4 — CID 70557757

IUPAC4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C26H31ClN2O4/c1-18-12-19(2)14-21(13-18)16-23(30)29-11-9-26(29,3)25(33)28(10-5-8-24(31)32)17-20-6-4-7-22(27)15-20/h4,6-7,12-15H,5,8-11,16-17H2,1-3H3,(H,31,32)
InChIKeyDSLFANYCHLWMNL-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.38
Rot. Bonds9

About 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (PubChem CID 70557757) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
PubChem CID70557757
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C26H31ClN2O4/c1-18-12-19(2)14-21(13-18)16-23(30)29-11-9-26(29,3)25(33)28(10-5-8-24(31)32)17-20-6-4-7-22(27)15-20/h4,6-7,12-15H,5,8-11,16-17H2,1-3H3,(H,31,32)
InChIKeyDSLFANYCHLWMNL-UHFFFAOYSA-N
XLogP4.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
CID 160766771
ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70556493
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
CID 70556489
1-[2-[4-(3-chlorophenyl)phenyl]acetyl]-2-methylazetidine-2-carboxylic acid
CID 70558650
6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid
CID 174706420
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
CID 70558297
N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpiperidine-4-carboxamide
CID 63122209
1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
CID 70559607
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
CID 159112834

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (CID 70557757) is 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The InChIKey is DSLFANYCHLWMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-18-12-19(2)14-21(13-18)16-23(30)29-11-9-26(29,3)25(33)28(10-5-8-24(31)32)17-20-6-4-7-22(27)15-20/h4,6-7,12-15H,5,8-11,16-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid has a molecular weight of 471.00 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70557757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).