methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate

C33H42N2O4 — CID 67153562

IUPACmethyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(-c3ccc(C(C)(C)C)cc3)nc2)cc1
InChIInChI=1S/C33H42N2O4/c1-32(2,3)20-18-29(24-8-10-25(11-9-24)31(37)34-21-19-30(36)38-7)39-27-16-17-28(35-22-27)23-12-14-26(15-13-23)33(4,5)6/h8-17,22,29H,18-21H2,1-7H3,(H,34,37)
InChIKeyLGBFPSJIYIAKLY-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.29
Rot. Bonds10

About methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate (PubChem CID 67153562) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
PubChem CID67153562
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Namemethyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(-c3ccc(C(C)(C)C)cc3)nc2)cc1
InChIInChI=1S/C33H42N2O4/c1-32(2,3)20-18-29(24-8-10-25(11-9-24)31(37)34-21-19-30(36)38-7)39-27-16-17-28(35-22-27)23-12-14-26(15-13-23)33(4,5)6/h8-17,22,29H,18-21H2,1-7H3,(H,34,37)
InChIKeyLGBFPSJIYIAKLY-UHFFFAOYSA-N
XLogP7.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 86615985
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 67343522
3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
CID 59729406

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate (CID 67153562) is methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(-c3ccc(C(C)(C)C)cc3)nc2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The InChIKey is LGBFPSJIYIAKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-32(2,3)20-18-29(24-8-10-25(11-9-24)31(37)34-21-19-30(36)38-7)39-27-16-17-28(35-22-27)23-12-14-26(15-13-23)33(4,5)6/h8-17,22,29H,18-21H2,1-7H3,(H,34,37).
What are the key properties of methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate has a molecular weight of 530.71 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67153562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).