2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid

C30H39NO6 — CID 11466348

IUPAC2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)N(C)CC(=O)O)ccc2o1
InChIInChI=1S/C30H39NO6/c1-8-30(9-2,22-11-13-23(19(3)14-22)36-18-25(32)29(4,5)6)26-16-21-15-20(10-12-24(21)37-26)28(35)31(7)17-27(33)34/h10-16,25,32H,8-9,17-18H2,1-7H3,(H,33,34)/t25-/m1/s1
InChIKeyPVIKVQSWXXTNRC-RUZDIDTESA-N
MW509.64 g/mol
LogP5.79
Rot. Bonds10

About 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid

2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid (PubChem CID 11466348) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
PubChem CID11466348
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)N(C)CC(=O)O)ccc2o1
InChIInChI=1S/C30H39NO6/c1-8-30(9-2,22-11-13-23(19(3)14-22)36-18-25(32)29(4,5)6)26-16-21-15-20(10-12-24(21)37-26)28(35)31(7)17-27(33)34/h10-16,25,32H,8-9,17-18H2,1-7H3,(H,33,34)/t25-/m1/s1
InChIKeyPVIKVQSWXXTNRC-RUZDIDTESA-N
XLogP5.79
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
CID 68813830
ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate
CID 68815467
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 11755614
2-[[4-[3-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 89173036
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
CID 10387333
5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
CID 89360659
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
CID 73352548
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid (CID 11466348) is 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid is CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)N(C)CC(=O)O)ccc2o1.
What is the InChIKey of 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?
The InChIKey is PVIKVQSWXXTNRC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H39NO6/c1-8-30(9-2,22-11-13-23(19(3)14-22)36-18-25(32)29(4,5)6)26-16-21-15-20(10-12-24(21)37-26)28(35)31(7)17-27(33)34/h10-16,25,32H,8-9,17-18H2,1-7H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?
2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid has a molecular weight of 509.64 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 11466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).