4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid

C32H39NO5 — CID 139921614

IUPAC4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
SMILESCc1ccc(NC(=O)c2ccc(O[C@@H](C)c3ccc(CC(C)C)cc3)c(C)c2C)c(OCCCC(=O)O)c1
InChIInChI=1S/C32H39NO5/c1-20(2)18-25-10-12-26(13-11-25)24(6)38-29-16-14-27(22(4)23(29)5)32(36)33-28-15-9-21(3)19-30(28)37-17-7-8-31(34)35/h9-16,19-20,24H,7-8,17-18H2,1-6H3,(H,33,36)(H,34,35)/t24-/m0/s1
InChIKeyRWBQVCFQWQYLOC-DEOSSOPVSA-N
MW517.67 g/mol
LogP7.45
Rot. Bonds12

About 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid

4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid (PubChem CID 139921614) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
PubChem CID139921614
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
SMILESCc1ccc(NC(=O)c2ccc(O[C@@H](C)c3ccc(CC(C)C)cc3)c(C)c2C)c(OCCCC(=O)O)c1
InChIInChI=1S/C32H39NO5/c1-20(2)18-25-10-12-26(13-11-25)24(6)38-29-16-14-27(22(4)23(29)5)32(36)33-28-15-9-21(3)19-30(28)37-17-7-8-31(34)35/h9-16,19-20,24H,7-8,17-18H2,1-6H3,(H,33,36)(H,34,35)/t24-/m0/s1
InChIKeyRWBQVCFQWQYLOC-DEOSSOPVSA-N
XLogP7.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610029
4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
CID 23045896
N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
CID 139610103
ethyl 4-[2-[[2-ethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610182
4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
CID 14695048
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
ethyl 4-[2-[[3,5-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]carbamoyl]phenoxy]butanoate
CID 139610077
4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122076970
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid
CID 67659099

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid (CID 139921614) is 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid is Cc1ccc(NC(=O)c2ccc(O[C@@H](C)c3ccc(CC(C)C)cc3)c(C)c2C)c(OCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid?
The InChIKey is RWBQVCFQWQYLOC-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39NO5/c1-20(2)18-25-10-12-26(13-11-25)24(6)38-29-16-14-27(22(4)23(29)5)32(36)33-28-15-9-21(3)19-30(28)37-17-7-8-31(34)35/h9-16,19-20,24H,7-8,17-18H2,1-6H3,(H,33,36)(H,34,35)/t24-/m0/s1.
What are the key properties of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid?
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid has a molecular weight of 517.67 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid is sourced from PubChem (CID 139921614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).