(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

C32H46N2O6 — CID 58598248

IUPAC(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
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C32H46N2O6/c1-8-32(9-2,23-12-10-22(20(3)16-23)11-15-27(35)31(5,6)7)24-13-14-26(21(4)17-24)40-19-29(37)34-25(30(38)39)18-28(33)36/h10,12-14,16-17,25,27,35H,8-9,11,15,18-19H2,1-7H3,(H2,33,36)(H,34,37)(H,38,39)/t25-,27?/m1/s1
InChIKeyZBFKXDKZZPVZHG-CSMDKSQMSA-N
MW554.73 g/mol
LogP4.57
Rot. Bonds14

About (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

(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 (PubChem CID 58598248) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58598248
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Name(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
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C32H46N2O6/c1-8-32(9-2,23-12-10-22(20(3)16-23)11-15-27(35)31(5,6)7)24-13-14-26(21(4)17-24)40-19-29(37)34-25(30(38)39)18-28(33)36/h10,12-14,16-17,25,27,35H,8-9,11,15,18-19H2,1-7H3,(H2,33,36)(H,34,37)(H,38,39)/t25-,27?/m1/s1
InChIKeyZBFKXDKZZPVZHG-CSMDKSQMSA-N
XLogP4.57
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetyl]amino]pentanedioic acid
CID 58598308
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
(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
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
(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
CID 58598438
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]phenol
CID 66891866
N-hydroxy-2-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-1,3-oxazol-2-yl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 71616934
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)c1.
What is the InChIKey of (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?
The InChIKey is ZBFKXDKZZPVZHG-CSMDKSQMSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-8-32(9-2,23-12-10-22(20(3)16-23)11-15-27(35)31(5,6)7)24-13-14-26(21(4)17-24)40-19-29(37)34-25(30(38)39)18-28(33)36/h10,12-14,16-17,25,27,35H,8-9,11,15,18-19H2,1-7H3,(H2,33,36)(H,34,37)(H,38,39)/t25-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.73 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58598248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).