methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate

C23H28ClNO4 — CID 68863389

IUPACmethyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COCC(C)(C)C)cc1
InChIInChI=1S/C23H28ClNO4/c1-15(16-6-8-17(9-7-16)22(27)28-5)25-21(26)20-12-19(24)11-10-18(20)13-29-14-23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyOYNUOARMCPFECQ-HNNXBMFYSA-N
MW417.93 g/mol
LogP5.18
Rot. Bonds7

About methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate (PubChem CID 68863389) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
PubChem CID68863389
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COCC(C)(C)C)cc1
InChIInChI=1S/C23H28ClNO4/c1-15(16-6-8-17(9-7-16)22(27)28-5)25-21(26)20-12-19(24)11-10-18(20)13-29-14-23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyOYNUOARMCPFECQ-HNNXBMFYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8623654
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(methoxymethyl)benzamide
CID 133179095
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
CID 70804804
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate (CID 68863389) is methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COCC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate?
The InChIKey is OYNUOARMCPFECQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-15(16-6-8-17(9-7-16)22(27)28-5)25-21(26)20-12-19(24)11-10-18(20)13-29-14-23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,25,26)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate has a molecular weight of 417.93 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 68863389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).