4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid

C24H27ClN2O6 — CID 70556804

IUPAC4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCOc1cccc(OC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H27ClN2O6/c1-24(12-14-27(24)23(31)33-20-6-3-5-19(15-20)32-2)22(30)26(13-4-7-21(28)29)16-17-8-10-18(25)11-9-17/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H,28,29)
InChIKeyQQENQSSHXWJFRY-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.21
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid

4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid (PubChem CID 70556804) has the molecular formula C24H27ClN2O6 and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid
PubChem CID70556804
Molecular FormulaC24H27ClN2O6
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Name4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCOc1cccc(OC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H27ClN2O6/c1-24(12-14-27(24)23(31)33-20-6-3-5-19(15-20)32-2)22(30)26(13-4-7-21(28)29)16-17-8-10-18(25)11-9-17/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H,28,29)
InChIKeyQQENQSSHXWJFRY-UHFFFAOYSA-N
XLogP4.21
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
CID 70556489
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
CID 70558297
4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate
CID 159247829
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70556493
ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
N-benzyl-N-(2-hydroxyethyl)-1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90503672
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid (CID 70556804) is 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid is COc1cccc(OC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The InChIKey is QQENQSSHXWJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6/c1-24(12-14-27(24)23(31)33-20-6-3-5-19(15-20)32-2)22(30)26(13-4-7-21(28)29)16-17-8-10-18(25)11-9-17/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid?
4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid has a molecular weight of 474.94 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70556804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).