(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid

C33H47NO7 — CID 58598308

IUPAC(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C33H47NO7/c1-8-33(9-2,24-12-10-23(21(3)18-24)11-16-28(35)32(5,6)7)25-13-15-27(22(4)19-25)41-20-29(36)34-26(31(39)40)14-17-30(37)38/h10,12-13,15,18-19,26,28,35H,8-9,11,14,16-17,20H2,1-7H3,(H,34,36)(H,37,38)(H,39,40)/t26-,28?/m1/s1
InChIKeyMYDCRGHFKXCGIF-HSLSYKTRSA-N
MW569.74 g/mol
LogP5.56
Rot. Bonds15

About (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid

(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid (PubChem CID 58598308) has the molecular formula C33H47NO7 and a molecular weight of 569.74 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid
PubChem CID58598308
Molecular FormulaC33H47NO7
Molecular Weight569.74 g/mol
Exact Mass569.34
IUPAC Name(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C33H47NO7/c1-8-33(9-2,24-12-10-23(21(3)18-24)11-16-28(35)32(5,6)7)25-13-15-27(22(4)19-25)41-20-29(36)34-26(31(39)40)14-17-30(37)38/h10,12-13,15,18-19,26,28,35H,8-9,11,14,16-17,20H2,1-7H3,(H,34,36)(H,37,38)(H,39,40)/t26-,28?/m1/s1
InChIKeyMYDCRGHFKXCGIF-HSLSYKTRSA-N
XLogP5.56
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]-4-oxobutanoic acid
CID 58598248
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
N-hydroxy-2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-1,3-oxazol-2-yl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 71616934
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 159694859
3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 90767229
4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol
CID 69334960
1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-ol
CID 143107061
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11585045
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid (CID 58598308) is (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CCC(=O)O)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid?
The InChIKey is MYDCRGHFKXCGIF-HSLSYKTRSA-N. The full InChI is InChI=1S/C33H47NO7/c1-8-33(9-2,24-12-10-23(21(3)18-24)11-16-28(35)32(5,6)7)25-13-15-27(22(4)19-25)41-20-29(36)34-26(31(39)40)14-17-30(37)38/h10,12-13,15,18-19,26,28,35H,8-9,11,14,16-17,20H2,1-7H3,(H,34,36)(H,37,38)(H,39,40)/t26-,28?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid?
(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid has a molecular weight of 569.74 g/mol, XLogP of 5.56, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 58598308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).