2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid

C23H27NO4 — CID 120541500

IUPAC2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(CC(C)C(=O)O)cc3)CCOCC2)cc1
InChIInChI=1S/C23H27NO4/c1-16-3-7-19(8-4-16)23(11-13-28-14-12-23)22(27)24-20-9-5-18(6-10-20)15-17(2)21(25)26/h3-10,17H,11-15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYEGCZCLPIFRPOX-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.95
Rot. Bonds6

About 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid

2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid (PubChem CID 120541500) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
PubChem CID120541500
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(CC(C)C(=O)O)cc3)CCOCC2)cc1
InChIInChI=1S/C23H27NO4/c1-16-3-7-19(8-4-16)23(11-13-28-14-12-23)22(27)24-20-9-5-18(6-10-20)15-17(2)21(25)26/h3-10,17H,11-15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYEGCZCLPIFRPOX-UHFFFAOYSA-N
XLogP3.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
(2R)-4-methyl-2-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]pentanoic acid
CID 119363993
1-(4-methylphenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 113198278
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 99082650
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120604864
2-methyl-3-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]propanoic acid
CID 120540782
4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119352741
N-(3-amino-4-methoxyphenyl)-4-(4-methylphenyl)oxane-4-carboxamide
CID 119419519
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541391
N-(4-bromophenyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid (CID 120541500) is 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid is Cc1ccc(C2(C(=O)Nc3ccc(CC(C)C(=O)O)cc3)CCOCC2)cc1.
What is the InChIKey of 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is YEGCZCLPIFRPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-3-7-19(8-4-16)23(11-13-28-14-12-23)22(27)24-20-9-5-18(6-10-20)15-17(2)21(25)26/h3-10,17H,11-15H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid?
2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120541500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).