3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid

C26H33NO5 — CID 18319239

IUPAC3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
SMILESCc1cccc(CCCC(CC(=O)O)C(=O)NC(C(=O)O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C26H33NO5/c1-17-10-8-13-19(22(17)18-11-6-5-7-12-18)14-9-15-20(16-21(28)29)24(30)27-23(25(31)32)26(2,3)4/h5-8,10-13,20,23H,9,14-16H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyKZBMUFUXSFGOIC-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.69
Rot. Bonds10

About 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid

3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid (PubChem CID 18319239) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
PubChem CID18319239
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
SMILESCc1cccc(CCCC(CC(=O)O)C(=O)NC(C(=O)O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C26H33NO5/c1-17-10-8-13-19(22(17)18-11-6-5-7-12-18)14-9-15-20(16-21(28)29)24(30)27-23(25(31)32)26(2,3)4/h5-8,10-13,20,23H,9,14-16H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyKZBMUFUXSFGOIC-UHFFFAOYSA-N
XLogP4.69
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid with MolForge

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Related Compounds

3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 54119309
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
2-[(2-amino-2-phenylacetyl)amino]-3,3-dimethylbutanoic acid
CID 61159659
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
3-amino-5-methyl-8-(2-methylphenyl)octanoic acid
CID 11471040
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid?
The IUPAC name of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid (CID 18319239) is 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid.
What is the SMILES notation for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid?
The canonical SMILES for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid is Cc1cccc(CCCC(CC(=O)O)C(=O)NC(C(=O)O)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid?
The InChIKey is KZBMUFUXSFGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-17-10-8-13-19(22(17)18-11-6-5-7-12-18)14-9-15-20(16-21(28)29)24(30)27-23(25(31)32)26(2,3)4/h5-8,10-13,20,23H,9,14-16H2,1-4H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid?
3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid is sourced from PubChem (CID 18319239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).