2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid

C30H43NO5 — CID 11755614

IUPAC2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(CN(CC(=O)O)C(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H43NO5/c1-9-30(10-2,25-13-14-26(21(4)16-25)36-19-27(33)29(6,7)8)24-12-11-23(20(3)15-24)17-31(22(5)32)18-28(34)35/h11-16,27,33H,9-10,17-19H2,1-8H3,(H,34,35)
InChIKeyPVMRHNCIPOGHSC-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.63
Rot. Bonds11

About 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid

2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid (PubChem CID 11755614) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
PubChem CID11755614
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(CN(CC(=O)O)C(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H43NO5/c1-9-30(10-2,25-13-14-26(21(4)16-25)36-19-27(33)29(6,7)8)24-12-11-23(20(3)15-24)17-31(22(5)32)18-28(34)35/h11-16,27,33H,9-10,17-19H2,1-8H3,(H,34,35)
InChIKeyPVMRHNCIPOGHSC-UHFFFAOYSA-N
XLogP5.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10321987
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
CID 11466348
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
CID 73352548

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid (CID 11755614) is 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid is CCC(CC)(c1ccc(CN(CC(=O)O)C(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid?
The InChIKey is PVMRHNCIPOGHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO5/c1-9-30(10-2,25-13-14-26(21(4)16-25)36-19-27(33)29(6,7)8)24-12-11-23(20(3)15-24)17-31(22(5)32)18-28(34)35/h11-16,27,33H,9-10,17-19H2,1-8H3,(H,34,35).
What are the key properties of 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid?
2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid has a molecular weight of 497.68 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 11755614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).