3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

C25H33NO4 — CID 70183878

IUPAC3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESCC(C)(C)[C@H](CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C25H33NO4/c1-25(2,3)22(17-27)26-24(30)21(16-23(28)29)11-7-8-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15,21-22,27H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,28,29)/t21?,22-/m0/s1
InChIKeyCPOLWMUSFKBPGO-KEKNWZKVSA-N
MW411.54 g/mol
LogP4.29
Rot. Bonds10

About 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (PubChem CID 70183878) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
PubChem CID70183878
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESCC(C)(C)[C@H](CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C25H33NO4/c1-25(2,3)22(17-27)26-24(30)21(16-23(28)29)11-7-8-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15,21-22,27H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,28,29)/t21?,22-/m0/s1
InChIKeyCPOLWMUSFKBPGO-KEKNWZKVSA-N
XLogP4.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-dihydroxybutan-2-yl)-N'-hydroxy-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 139919251
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
(2R)-N-benzhydryl-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 141017651
6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid
CID 54358918
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
CID 141017676
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
CID 18319239
N'-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(4-phenylphenyl)-2H-imidazol-1-yl]butanediamide
CID 54428886

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The IUPAC name of 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (CID 70183878) is 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.
What is the SMILES notation for 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The canonical SMILES for 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is CC(C)(C)[C@H](CO)NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O.
What is the InChIKey of 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The InChIKey is CPOLWMUSFKBPGO-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H33NO4/c1-25(2,3)22(17-27)26-24(30)21(16-23(28)29)11-7-8-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15,21-22,27H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,28,29)/t21?,22-/m0/s1.
What are the key properties of 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 70183878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).